4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid

C18H16N4O3 — CID 70702136

IUPAC4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H16N4O3/c1-25-15-5-3-2-4-14(15)21-16-10-11-19-18(22-16)20-13-8-6-12(7-9-13)17(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyBZIGYQSSLKXBAT-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.67
Rot. Bonds6

About 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 70702136) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID70702136
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H16N4O3/c1-25-15-5-3-2-4-14(15)21-16-10-11-19-18(22-16)20-13-8-6-12(7-9-13)17(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyBZIGYQSSLKXBAT-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

Analyze 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
4-[[4-[2-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 56587968
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
4-N-(2-methoxyphenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112904554
4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904547
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
4-N-(4-bromophenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904434
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid (CID 70702136) is 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid is COc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is BZIGYQSSLKXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-15-5-3-2-4-14(15)21-16-10-11-19-18(22-16)20-13-8-6-12(7-9-13)17(23)24/h2-11H,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-methoxyanilino)pyrimidin-2-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 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 70702136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).