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

C13H12ClN3O3 — CID 115973066

IUPAC3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1cc(C)nc(Nc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H12ClN3O3/c1-7-5-11(20-2)17-13(15-7)16-10-4-3-8(12(18)19)6-9(10)14/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXEOTXCNGJGYMOM-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.89
Rot. Bonds4

About 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid

3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 115973066) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
PubChem CID115973066
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1cc(C)nc(Nc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C13H12ClN3O3/c1-7-5-11(20-2)17-13(15-7)16-10-4-3-8(12(18)19)6-9(10)14/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXEOTXCNGJGYMOM-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-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
CID 43614487
3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
CID 80757990
N-(4-chlorophenyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 14327548
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 107602133
3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 63088979
2-methoxy-6-methylpyridine-4-carboxylic acid;hydrochloride
CID 112756430
methyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]-3-hydroxybenzoate
CID 108778109
4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid
CID 81269730
3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
CID 107728577
N-(4-methoxy-6-methylpyrimidin-2-yl)-4-(methylamino)benzamide
CID 107603439
3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid (CID 115973066) is 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid is COc1cc(C)nc(Nc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is XEOTXCNGJGYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7-5-11(20-2)17-13(15-7)16-10-4-3-8(12(18)19)6-9(10)14/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid?
3-chloro-4-[(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 3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 115973066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).