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

C19H16N2O3 — CID 777101

IUPAC4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid
SMILESCc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16N2O3/c1-12-17(14-6-4-3-5-7-14)18(22)20-13(2)21(12)16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)
InChIKeyBCXMWHNVUUJKRU-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.21
Rot. Bonds3

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

4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid (PubChem CID 777101) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid
PubChem CID777101
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid
SMILESCc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16N2O3/c1-12-17(14-6-4-3-5-7-14)18(22)20-13(2)21(12)16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)
InChIKeyBCXMWHNVUUJKRU-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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
The IUPAC name of 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid (CID 777101) is 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid.
What is the SMILES notation for 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
The canonical SMILES for 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid is Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
The InChIKey is BCXMWHNVUUJKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-12-17(14-6-4-3-5-7-14)18(22)20-13(2)21(12)16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24).
What are the key properties of 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid?
4-(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 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)benzoic acid is sourced from PubChem (CID 777101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).