ChemFOnt: Showing chemical card for 5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)- (CFc000228427)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:18 UTC

Chemfont ID

CFc000228427

Molecule Identification

Common Name

5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-

Definition

5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-, also known as methyl 6-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-4-methyl-1,6-dihydropyrimidine-5-carboxylic acid, belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. Hydropyrimidine carboxylic acids and derivatives are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group. Based on a literature review very few articles have been published on 5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 6-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-4-methyl-1,6-dihydropyrimidine-5-carboxylic acid	HMDB

Chemical Formula

C₁₈H₁₃ClF₃N₃O₂

Average Molecular Weight

395.77

Monoisotopic Molecular Weight

395.0648389

IUPAC Name

methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

Traditional Name

methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)NC(=NC1C1=C(Cl)C=C(F)C=C1)C1=C(F)C=C(F)C=N1

InChI Identifier

InChI=1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)

InChI Key

FVNJBPMQWSIGJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. Hydropyrimidine carboxylic acids and derivatives are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidine carboxylic acids and derivatives

Alternative Parents

Substituents

Hydropyrimidine carboxylic acid derivative
Polyhalopyridine
Halobenzene
Chlorobenzene
Fluorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Imidolactam
Benzenoid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Vinylogous amide
Carboxylic acid ester
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Enamine
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Amine
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	3.9	ALOGPS
logP	3.4	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.74	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.66 m³·mol⁻¹	ChemAxon
Polarizability	35.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248892

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8041175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9865484

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)- (CFc000228427)

MOL for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

3D MOL for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

3D SDF for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

3D-SDF for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

PDB for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

3D PDB for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

SMILES for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

INCHI for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

Structure for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)

3D Structure for CFc000228427 (5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-)