2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid

C12H10ClN3O2 — CID 61399214

IUPAC2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)c(Cl)c2)ncn1
InChIInChI=1S/C12H10ClN3O2/c1-7-4-11(15-6-14-7)16-8-2-3-9(12(17)18)10(13)5-8/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyYCALHKJRMAZOPT-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.88
Rot. Bonds3

About 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid

2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 61399214) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID61399214
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)c(Cl)c2)ncn1
InChIInChI=1S/C12H10ClN3O2/c1-7-4-11(15-6-14-7)16-8-2-3-9(12(17)18)10(13)5-8/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyYCALHKJRMAZOPT-UHFFFAOYSA-N
XLogP2.88
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653356
N-(3-chloro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 16805593
2-chloro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 65270142
2-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanoic acid
CID 13054264
2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide
CID 108771206
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108756580
2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
CID 102807400
5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108756608
6-(3-chloro-4-methylanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109353435
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
5-chloro-2-(3-fluoro-4-methylanilino)pyridine-4-carboxylic acid
CID 114919129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid (CID 61399214) is 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)c(Cl)c2)ncn1.
What is the InChIKey of 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is YCALHKJRMAZOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-7-4-11(15-6-14-7)16-8-2-3-9(12(17)18)10(13)5-8/h2-6H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid?
2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 263.68 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 61399214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).