3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid

C12H10ClN3O2 — CID 166067233

IUPAC3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cnc(Cl)nc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O2/c1-7-6-14-12(13)16-10(7)15-9-4-2-3-8(5-9)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyLARVVSVKXSSCMC-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.88
Rot. Bonds3

About 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid

3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 166067233) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID166067233
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cnc(Cl)nc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O2/c1-7-6-14-12(13)16-10(7)15-9-4-2-3-8(5-9)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyLARVVSVKXSSCMC-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-chloro-5-methyl-N-(3-nitrosophenyl)pyrimidin-4-amine
CID 89102641
1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea
CID 129046687
2-chloro-4-[3-(dimethylsulfamoylamino)anilino]-5-methylpyrimidine
CID 129046624
N-(4-bromo-3-methylphenyl)-2-chloro-5-methylpyrimidin-4-amine
CID 79075424
N-(3-bromo-4-methylphenyl)-2-chloro-5-methylpyrimidin-4-amine
CID 79073488
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 91965421
2-chloro-N-[3-(cyclopropylsulfonylmethyl)phenyl]-5-methylpyrimidin-4-amine
CID 157289200
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 2791328
2-chloro-5-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 59174493
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid (CID 166067233) is 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid is Cc1cnc(Cl)nc1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is LARVVSVKXSSCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-7-6-14-12(13)16-10(7)15-9-4-2-3-8(5-9)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid?
3-[(2-chloro-5-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 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 166067233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).