ChemFOnt: Showing chemical card for {2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid (CFc000161081)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:04 UTC

Chemfont ID

CFc000161081

Molecule Identification

Common Name

{2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid

Definition

{2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on {2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonate	Generator
{2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulphonate	Generator
{2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₁₅N₃O₄S

Average Molecular Weight

321.35

Monoisotopic Molecular Weight

321.078327149

IUPAC Name

{2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid

Traditional Name

{2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1OS(O)(=O)=O

InChI Identifier

InChI=1S/C14H15N3O4S/c1-9-7-12(11-8-13(11)21-22(18,19)20)17-14(15-9)16-10-5-3-2-4-6-10/h2-7,11,13H,8H2,1H3,(H,15,16,17)(H,18,19,20)

InChI Key

DYGMVHSBDSMEPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Aminopyrimidine
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyrimidine
Heteroaromatic compound
Organic sulfuric acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
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

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	1.09	ALOGPS
logP	-0.99	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.24 m³·mol⁻¹	ChemAxon
Polarizability	31.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0180673

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid (CFc000161081)

MOL for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

3D MOL for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

3D SDF for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

3D-SDF for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

PDB for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

3D PDB for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

SMILES for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

INCHI for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

Structure for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)

3D Structure for CFc000161081 ({2-[6-methyl-2-(phenylamino)pyrimidin-4-yl]cyclopropyl}oxidanesulfonic acid)