3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid

C18H15ClN4O3 — CID 113193141

IUPAC3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C18H15ClN4O3/c1-26-15-6-5-12(19)8-14(15)23-17-9-16(20-10-21-17)22-13-4-2-3-11(7-13)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyAZSLYIPYBHHQDK-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.32
Rot. Bonds6

About 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid

3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193141) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193141
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C18H15ClN4O3/c1-26-15-6-5-12(19)8-14(15)23-17-9-16(20-10-21-17)22-13-4-2-3-11(7-13)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyAZSLYIPYBHHQDK-UHFFFAOYSA-N
XLogP4.32
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193183
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
6-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358267
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
5-(3-acetylanilino)-N-(5-chloro-2-methoxyphenyl)pyrazine-2-carboxamide
CID 109293322
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876894
6-(5-chloro-2-methoxyanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357128

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193141) is 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid is COc1ccc(Cl)cc1Nc1cc(Nc2cccc(C(=O)O)c2)ncn1.
What is the InChIKey of 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AZSLYIPYBHHQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-26-15-6-5-12(19)8-14(15)23-17-9-16(20-10-21-17)22-13-4-2-3-11(7-13)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 370.80 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).