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

C13H12ClN3O3 — CID 66331229

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

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

2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 66331229) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID66331229
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCOc1cc(Nc2ccc(Cl)c(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C13H12ClN3O3/c1-7-15-11(6-12(16-7)20-2)17-8-3-4-10(14)9(5-8)13(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyOORKPTQWUSKPFT-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

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
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
2-chloro-4-fluoro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 42474385
6-methoxy-N-(6-methoxy-2-methylpyrimidin-4-yl)-2-methylpyrimidin-4-amine
CID 121013131
2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474755
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136958542
3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333268
4-N-(4-chloro-3-methoxyphenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 107623619
N-[4-[[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 42474727
4-N-(3,4-dichlorophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876939

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (CID 66331229) is 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is COc1cc(Nc2ccc(Cl)c(C(=O)O)c2)nc(C)n1.
What is the InChIKey of 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is OORKPTQWUSKPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7-15-11(6-12(16-7)20-2)17-8-3-4-10(14)9(5-8)13(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-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-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 66331229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).