4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile

C12H11N3O — CID 90887280

IUPAC4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile
SMILESCC1=CC(c2ccccc2)NC(=O)N1C#N
InChIInChI=1S/C12H11N3O/c1-9-7-11(10-5-3-2-4-6-10)14-12(16)15(9)8-13/h2-7,11H,1H3,(H,14,16)
InChIKeyMRUUFBJBTKXAGM-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.14
Rot. Bonds1

About 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile

4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile (PubChem CID 90887280) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile
PubChem CID90887280
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile
SMILESCC1=CC(c2ccccc2)NC(=O)N1C#N
InChIInChI=1S/C12H11N3O/c1-9-7-11(10-5-3-2-4-6-10)14-12(16)15(9)8-13/h2-7,11H,1H3,(H,14,16)
InChIKeyMRUUFBJBTKXAGM-UHFFFAOYSA-N
XLogP2.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile?
The IUPAC name of 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile (CID 90887280) is 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile is CC1=CC(c2ccccc2)NC(=O)N1C#N.
What is the InChIKey of 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile?
The InChIKey is MRUUFBJBTKXAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-7-11(10-5-3-2-4-6-10)14-12(16)15(9)8-13/h2-7,11H,1H3,(H,14,16).
What are the key properties of 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile?
4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-3-carbonitrile is sourced from PubChem (CID 90887280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).