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

C12H9Cl2N3O3 — CID 80757990

IUPAC3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
SMILESCOc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C12H9Cl2N3O3/c1-20-12-15-5-8(14)10(17-12)16-9-3-2-6(11(18)19)4-7(9)13/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyCTHXGRVNHDZPQW-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.23
Rot. Bonds4

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

3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 80757990) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
PubChem CID80757990
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
SMILESCOc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C12H9Cl2N3O3/c1-20-12-15-5-8(14)10(17-12)16-9-3-2-6(11(18)19)4-7(9)13/h2-5H,1H3,(H,18,19)(H,15,16,17)
InChIKeyCTHXGRVNHDZPQW-UHFFFAOYSA-N
XLogP3.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115973066
5-chloro-6-(2-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 28967987
2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997491
1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 159875675
5-chloro-6-(2-chloro-4-iodoanilino)pyridine-3-carboxylic acid
CID 107607031
3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056434
4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid
CID 58539092
3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
CID 104729560
3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 63088979
methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate
CID 67256583
N-tert-butyl-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]propanamide
CID 112700846
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-N-methylpropanamide
CID 80758540

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid (CID 80757990) is 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid is COc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is CTHXGRVNHDZPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-20-12-15-5-8(14)10(17-12)16-9-3-2-6(11(18)19)4-7(9)13/h2-5H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid?
3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 314.13 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 80757990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).