2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid

C13H12ClN3O3 — CID 115972944

IUPAC2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1cc(C)nc(Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C13H12ClN3O3/c1-7-5-11(20-2)17-13(15-7)16-8-3-4-10(14)9(6-8)12(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyQXKOFEHFONUDBB-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.89
Rot. Bonds4

About 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid

2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 115972944) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
PubChem CID115972944
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1cc(C)nc(Nc2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C13H12ClN3O3/c1-7-5-11(20-2)17-13(15-7)16-8-3-4-10(14)9(6-8)12(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyQXKOFEHFONUDBB-UHFFFAOYSA-N
XLogP2.89
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331229
N-(4-chlorophenyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 14327548
3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115973066
2-chloro-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
CID 115974029
4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
N-(3-chloro-4-methoxyphenyl)-4,6-dimethylpyrimidin-2-amine
CID 734476
5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
CID 43614487
2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
CID 60860716
5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 66332455
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
CID 108804649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid (CID 115972944) is 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid is COc1cc(C)nc(Nc2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is QXKOFEHFONUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7-5-11(20-2)17-13(15-7)16-8-3-4-10(14)9(6-8)12(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 293.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 115972944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).