4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid

C29H22N6O4 — CID 118591970

IUPAC4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2nc(-c3ccc(N)cc3)c(-c3ccc(C(=O)O)cc3)nc2-n2ccc(N)nc2=O)cc1
InChIInChI=1S/C29H22N6O4/c1-16(36)17-2-4-20(5-3-17)26-27(35-15-14-23(31)32-29(35)39)34-25(18-6-8-21(9-7-18)28(37)38)24(33-26)19-10-12-22(30)13-11-19/h2-15H,30H2,1H3,(H,37,38)(H2,31,32,39)
InChIKeyVYUMXIOBEYAODE-UHFFFAOYSA-N
MW518.53 g/mol
LogP4.09
Rot. Bonds6

About 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid

4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid (PubChem CID 118591970) has the molecular formula C29H22N6O4 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid
PubChem CID118591970
Molecular FormulaC29H22N6O4
Molecular Weight518.53 g/mol
Exact Mass518.17
IUPAC Name4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2nc(-c3ccc(N)cc3)c(-c3ccc(C(=O)O)cc3)nc2-n2ccc(N)nc2=O)cc1
InChIInChI=1S/C29H22N6O4/c1-16(36)17-2-4-20(5-3-17)26-27(35-15-14-23(31)32-29(35)39)34-25(18-6-8-21(9-7-18)28(37)38)24(33-26)19-10-12-22(30)13-11-19/h2-15H,30H2,1H3,(H,37,38)(H2,31,32,39)
InChIKeyVYUMXIOBEYAODE-UHFFFAOYSA-N
XLogP4.09
TPSA167.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid (CID 118591970) is 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid is CC(=O)c1ccc(-c2nc(-c3ccc(N)cc3)c(-c3ccc(C(=O)O)cc3)nc2-n2ccc(N)nc2=O)cc1.
What is the InChIKey of 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is VYUMXIOBEYAODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O4/c1-16(36)17-2-4-20(5-3-17)26-27(35-15-14-23(31)32-29(35)39)34-25(18-6-8-21(9-7-18)28(37)38)24(33-26)19-10-12-22(30)13-11-19/h2-15H,30H2,1H3,(H,37,38)(H2,31,32,39).
What are the key properties of 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid?
4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 518.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-acetylphenyl)-6-(4-amino-2-oxopyrimidin-1-yl)-3-(4-aminophenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 118591970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).