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

C18H16N4O3 — CID 113193145

IUPAC3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1cccc(Nc2cc(Nc3cccc(C(=O)O)c3)ncn2)c1
InChIInChI=1S/C18H16N4O3/c1-25-15-7-3-6-14(9-15)22-17-10-16(19-11-20-17)21-13-5-2-4-12(8-13)18(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyRZCRMLGCAVJOQH-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.67
Rot. Bonds6

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

3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193145) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193145
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1cccc(Nc2cc(Nc3cccc(C(=O)O)c3)ncn2)c1
InChIInChI=1S/C18H16N4O3/c1-25-15-7-3-6-14(9-15)22-17-10-16(19-11-20-17)21-13-5-2-4-12(8-13)18(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyRZCRMLGCAVJOQH-UHFFFAOYSA-N
XLogP3.67
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
3-[[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193141
6-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355832
methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112861659
2-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]ethanol
CID 53259803
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193145) is 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid is COc1cccc(Nc2cc(Nc3cccc(C(=O)O)c3)ncn2)c1.
What is the InChIKey of 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RZCRMLGCAVJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-15-7-3-6-14(9-15)22-17-10-16(19-11-20-17)21-13-5-2-4-12(8-13)18(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).