4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid

C17H13N3O2 — CID 1408950

IUPAC4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKeyIBTKKAWZAUACSX-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.59
Rot. Bonds4

About 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 1408950) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID1408950
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKeyIBTKKAWZAUACSX-UHFFFAOYSA-N
XLogP3.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
4-(6-anilinopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 3235401
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560

Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid (CID 1408950) is 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.
What is the InChIKey of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is IBTKKAWZAUACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20).
What are the key properties of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 1408950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).