5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one

C21H18N2O — CID 12996700

IUPAC5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one
SMILESC=C/C=C/c1c(C)nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H18N2O/c1-3-4-15-19-16(2)22-20(17-11-7-5-8-12-17)23(21(19)24)18-13-9-6-10-14-18/h3-15H,1H2,2H3/b15-4+
InChIKeyZQQLWPPZIIKRSQ-SYZQJQIISA-N
MW314.39 g/mol
LogP4.41
Rot. Bonds4

About 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one

5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one (PubChem CID 12996700) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one
PubChem CID12996700
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one
SMILESC=C/C=C/c1c(C)nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H18N2O/c1-3-4-15-19-16(2)22-20(17-11-7-5-8-12-17)23(21(19)24)18-13-9-6-10-14-18/h3-15H,1H2,2H3/b15-4+
InChIKeyZQQLWPPZIIKRSQ-SYZQJQIISA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one?
The IUPAC name of 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one (CID 12996700) is 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one.
What is the SMILES notation for 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one?
The canonical SMILES for 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one is C=C/C=C/c1c(C)nc(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one?
The InChIKey is ZQQLWPPZIIKRSQ-SYZQJQIISA-N. The full InChI is InChI=1S/C21H18N2O/c1-3-4-15-19-16(2)22-20(17-11-7-5-8-12-17)23(21(19)24)18-13-9-6-10-14-18/h3-15H,1H2,2H3/b15-4+.
What are the key properties of 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one?
5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one has a molecular weight of 314.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-buta-1,3-dienyl]-6-methyl-2,3-diphenylpyrimidin-4-one is sourced from PubChem (CID 12996700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).