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

C19H18N4O3 — CID 113194354

IUPAC4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1cccc(Nc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C19H18N4O3/c1-12-10-17(21-14-8-6-13(7-9-14)18(24)25)23-19(20-12)22-15-4-3-5-16(11-15)26-2/h3-11H,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyPNVCGOHNABIYTC-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.98
Rot. Bonds6

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

4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194354) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194354
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1cccc(Nc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C19H18N4O3/c1-12-10-17(21-14-8-6-13(7-9-14)18(24)25)23-19(20-12)22-15-4-3-5-16(11-15)26-2/h3-11H,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyPNVCGOHNABIYTC-UHFFFAOYSA-N
XLogP3.98
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
4-N-(3-methoxyphenyl)-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927268
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930113
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194360
2-N-(2,6-dimethylphenyl)-4-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928423
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194354) is 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is COc1cccc(Nc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PNVCGOHNABIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-10-17(21-14-8-6-13(7-9-14)18(24)25)23-19(20-12)22-15-4-3-5-16(11-15)26-2/h3-11H,1-2H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).