6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid

C17H14N2O3 — CID 100975270

IUPAC6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)C1C(=O)NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C17H14N2O3/c20-16-13(17(21)22)14(11-7-3-1-4-8-11)18-15(19-16)12-9-5-2-6-10-12/h1-10,13-14H,(H,21,22)(H,18,19,20)
InChIKeyYBUKAOQXUMXFJD-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.01
Rot. Bonds3

About 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid

6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 100975270) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID100975270
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)C1C(=O)NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C17H14N2O3/c20-16-13(17(21)22)14(11-7-3-1-4-8-11)18-15(19-16)12-9-5-2-6-10-12/h1-10,13-14H,(H,21,22)(H,18,19,20)
InChIKeyYBUKAOQXUMXFJD-UHFFFAOYSA-N
XLogP2.01
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid (CID 100975270) is 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid is O=C(O)C1C(=O)NC(c2ccccc2)=NC1c1ccccc1.
What is the InChIKey of 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is YBUKAOQXUMXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-16-13(17(21)22)14(11-7-3-1-4-8-11)18-15(19-16)12-9-5-2-6-10-12/h1-10,13-14H,(H,21,22)(H,18,19,20).
What are the key properties of 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid?
6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 100975270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).