3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile

C23H17N3O — CID 67060962

IUPAC3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
SMILESN#Cc1cccc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2)c1
InChIInChI=1S/C23H17N3O/c24-15-16-8-7-13-19(14-16)22-20(17-9-3-1-4-10-17)21(25-23(27)26-22)18-11-5-2-6-12-18/h1-14,22H,(H2,25,26,27)
InChIKeyBMNJSHHPZXPPMH-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.48
Rot. Bonds3

About 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile

3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile (PubChem CID 67060962) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
PubChem CID67060962
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
SMILESN#Cc1cccc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2)c1
InChIInChI=1S/C23H17N3O/c24-15-16-8-7-13-19(14-16)22-20(17-9-3-1-4-10-17)21(25-23(27)26-22)18-11-5-2-6-12-18/h1-14,22H,(H2,25,26,27)
InChIKeyBMNJSHHPZXPPMH-UHFFFAOYSA-N
XLogP4.48
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile (CID 67060962) is 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile is N#Cc1cccc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2)c1.
What is the InChIKey of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
The InChIKey is BMNJSHHPZXPPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c24-15-16-8-7-13-19(14-16)22-20(17-9-3-1-4-10-17)21(25-23(27)26-22)18-11-5-2-6-12-18/h1-14,22H,(H2,25,26,27).
What are the key properties of 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile has a molecular weight of 351.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 67060962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).