3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid

C19H16N2O3 — CID 658372

IUPAC3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid
SMILESCc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O3/c1-12-17(14-7-4-3-5-8-14)18(22)20-13(2)21(12)16-10-6-9-15(11-16)19(23)24/h3-11H,1-2H3,(H,23,24)
InChIKeyNADAXHZILBWKMQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.21
Rot. Bonds3

About 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid

3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid (PubChem CID 658372) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid
PubChem CID658372
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid
SMILESCc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O3/c1-12-17(14-7-4-3-5-8-14)18(22)20-13(2)21(12)16-10-6-9-15(11-16)19(23)24/h3-11H,1-2H3,(H,23,24)
InChIKeyNADAXHZILBWKMQ-UHFFFAOYSA-N
XLogP3.21
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-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

Related Compounds

3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-YL)-benzoic acid hydrochloride
CID 2850642
(E)-3-(2-(4-Cyanostyryl)-4-Oxoquinazolin-3(4h)-Yl)benzoic Acid
CID 77461240
3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
CID 78323068
methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoate
CID 914529
3-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 5765355
4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoic acid
CID 777101
1-(4-Hydroxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one
CID 781084
2-(2-Carboxy-ethyl)-5-(3-guanidino-benzoylamino)-benzoic acid
CID 21191398
2-(2-Carboxy-vinyl)-5-(3-guanidino-benzoylamino)-benzoic acid
CID 44283300
3-[(4-Phenylbutanoyl)amino]benzoic acid
CID 885297
4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoic acid
CID 919994
3-{4-[(3-Methylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}benzoic acid
CID 1035393

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
The IUPAC name of 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid (CID 658372) is 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
The canonical SMILES for 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid is Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
The InChIKey is NADAXHZILBWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-12-17(14-7-4-3-5-8-14)18(22)20-13(2)21(12)16-10-6-9-15(11-16)19(23)24/h3-11H,1-2H3,(H,23,24).
What are the key properties of 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid is sourced from PubChem (CID 658372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).