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

C12H9BrFN3O — CID 22473433

IUPAC4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)NC(=O)N1
InChIInChI=1S/C12H9BrFN3O/c1-6-8(5-15)11(17-12(18)16-6)7-2-3-10(14)9(13)4-7/h2-4,11H,1H3,(H2,16,17,18)
InChIKeyAQPMXYXNNFTYPI-UHFFFAOYSA-N
MW310.13 g/mol
LogP2.74
Rot. Bonds1

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

4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 22473433) has the molecular formula C12H9BrFN3O and a molecular weight of 310.13 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID22473433
Molecular FormulaC12H9BrFN3O
Molecular Weight310.13 g/mol
Exact Mass308.99
IUPAC Name4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)NC(=O)N1
InChIInChI=1S/C12H9BrFN3O/c1-6-8(5-15)11(17-12(18)16-6)7-2-3-10(14)9(13)4-7/h2-4,11H,1H3,(H2,16,17,18)
InChIKeyAQPMXYXNNFTYPI-UHFFFAOYSA-N
XLogP2.74
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 22473433) is 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(c2ccc(F)c(Br)c2)NC(=O)N1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is AQPMXYXNNFTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O/c1-6-8(5-15)11(17-12(18)16-6)7-2-3-10(14)9(13)4-7/h2-4,11H,1H3,(H2,16,17,18).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 310.13 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 22473433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).