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

C18H15ClN4O3 — CID 113192962

IUPAC4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1Cl
InChIInChI=1S/C18H15ClN4O3/c1-26-15-7-6-13(8-14(15)19)23-17-9-16(20-10-21-17)22-12-4-2-11(3-5-12)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyIENRNFWDOLDQIT-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.32
Rot. Bonds6

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

4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192962) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192962
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1Cl
InChIInChI=1S/C18H15ClN4O3/c1-26-15-7-6-13(8-14(15)19)23-17-9-16(20-10-21-17)22-12-4-2-11(3-5-12)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyIENRNFWDOLDQIT-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

N-(3-chloro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 16805593
6-(3-chloro-4-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355828
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866020
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112866008
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
6-(3-chloro-4-methoxyanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356291
4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192901
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 4-(3-chloro-4-methoxyanilino)benzoate
CID 175119032
3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193141
6-N-(3-chloro-4-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112866035

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113192962) is 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid is COc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1Cl.
What is the InChIKey of 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is IENRNFWDOLDQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-26-15-7-6-13(8-14(15)19)23-17-9-16(20-10-21-17)22-12-4-2-11(3-5-12)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(3-chloro-4-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 4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).