5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid

C12H10ClN3O2 — CID 142717352

IUPAC5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccnc(Cl)n2)cc1C(=O)O
InChIInChI=1S/C12H10ClN3O2/c1-7-2-3-8(6-9(7)11(17)18)15-10-4-5-14-12(13)16-10/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeySXKOCIKIKJJENU-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.88
Rot. Bonds3

About 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid

5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid (PubChem CID 142717352) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
PubChem CID142717352
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccnc(Cl)n2)cc1C(=O)O
InChIInChI=1S/C12H10ClN3O2/c1-7-2-3-8(6-9(7)11(17)18)15-10-4-5-14-12(13)16-10/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeySXKOCIKIKJJENU-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-[(2-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653352
5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid
CID 174708673
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735
2-chloro-N-(4-fluoro-3-methylphenyl)pyrimidin-4-amine
CID 59828373
2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653356
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
2-chloro-N-(3-methylphenyl)pyrimidin-4-amine
CID 46859551
1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
CID 159435212
2-methyl-5-(1,3-thiazol-2-ylamino)benzoic acid
CID 63654743
5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 66332455
5-[(4-cyano-6-methyl-2-pyridinyl)amino]-2-methylbenzoic acid
CID 114765404
2-methyl-5-[(1-methylimidazol-2-yl)amino]benzoic acid
CID 55244261

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid (CID 142717352) is 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid is Cc1ccc(Nc2ccnc(Cl)n2)cc1C(=O)O.
What is the InChIKey of 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid?
The InChIKey is SXKOCIKIKJJENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-7-2-3-8(6-9(7)11(17)18)15-10-4-5-14-12(13)16-10/h2-6H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid?
5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic 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 5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 142717352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).