ChemFOnt: Showing chemical card for 5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo- (CFc000223022)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:19 UTC

Chemfont ID

CFc000223022

Molecule Identification

Common Name

5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-

Definition

5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-, also known as 1,6-dihydro-2-(2-(2-methylpropoxy)anilino)-6-oxo-5-pyrimidinecarboxylic acid or MAR 99, belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. Based on a literature review a significant number of articles have been published on 5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,6-Dihydro-2-(2-(2-methylpropoxy)anilino)-6-oxo-5-pyrimidinecarboxylic acid	HMDB
MAR 99	HMDB
MAR-99	HMDB

Chemical Formula

C₁₅H₁₇N₃O₄

Average Molecular Weight

303.318

Monoisotopic Molecular Weight

303.121906039

IUPAC Name

2-{[2-(butan-2-yloxy)phenyl]amino}-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Traditional Name

4-oxo-2-{[2-(sec-butoxy)phenyl]amino}-3H-pyrimidine-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)OC1=CC=CC=C1NC1=NC=C(C(O)=O)C(=O)N1

InChI Identifier

InChI=1S/C15H17N3O4/c1-3-9(2)22-12-7-5-4-6-11(12)17-15-16-8-10(14(20)21)13(19)18-15/h4-9H,3H2,1-2H3,(H,20,21)(H2,16,17,18,19)

InChI Key

GPASXNHOXQCREW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidinecarboxylic acids

Alternative Parents

Substituents

Pyrimidine-5-carboxylic acid
Hydropyrimidine carboxylic acid derivative
Phenoxy compound
Aniline or substituted anilines
Phenol ether
Pyrimidone
Aminopyrimidine
Alkyl aryl ether
Benzenoid
Hydropyrimidine
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Amino acid
Lactam
Amino acid or derivatives
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	0.11 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.12	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.71 m³·mol⁻¹	ChemAxon
Polarizability	31.14 Å³	ChemAxon
Number of Rings	2	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

HMDB0243486

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127154

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, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo- (CFc000223022)

MOL for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

3D MOL for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

3D SDF for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

3D-SDF for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

PDB for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

3D PDB for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

SMILES for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

INCHI for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

Structure for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)

3D Structure for CFc000223022 (5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-)