4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C12H10BrN3O — CID 22473437

IUPAC4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2cccc(Br)c2)NC(=O)N1
InChIInChI=1S/C12H10BrN3O/c1-7-10(6-14)11(16-12(17)15-7)8-3-2-4-9(13)5-8/h2-5,11H,1H3,(H2,15,16,17)
InChIKeyVCLFQTKQYGADJM-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.60
Rot. Bonds1

About 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 22473437) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID22473437
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2cccc(Br)c2)NC(=O)N1
InChIInChI=1S/C12H10BrN3O/c1-7-10(6-14)11(16-12(17)15-7)8-3-2-4-9(13)5-8/h2-5,11H,1H3,(H2,15,16,17)
InChIKeyVCLFQTKQYGADJM-UHFFFAOYSA-N
XLogP2.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 22473437) is 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(c2cccc(Br)c2)NC(=O)N1.
What is the InChIKey of 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is VCLFQTKQYGADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-7-10(6-14)11(16-12(17)15-7)8-3-2-4-9(13)5-8/h2-5,11H,1H3,(H2,15,16,17).
What are the key properties of 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 292.14 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 22473437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).