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

C12H9BrFN3O — CID 90775868

IUPAC6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=NC(=O)NC(c2ccc(F)c(Br)c2)C1C#N
InChIInChI=1S/C12H9BrFN3O/c1-6-8(5-15)11(17-12(18)16-6)7-2-3-10(14)9(13)4-7/h2-4,8,11H,1H3,(H,17,18)
InChIKeyCCRAHUDBBCLRJY-UHFFFAOYSA-N
MW310.13 g/mol
LogP2.95
Rot. Bonds1

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

6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 90775868) has the molecular formula C12H9BrFN3O and a molecular weight of 310.13 g/mol. Its IUPAC name is 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID90775868
Molecular FormulaC12H9BrFN3O
Molecular Weight310.13 g/mol
Exact Mass308.99
IUPAC Name6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=NC(=O)NC(c2ccc(F)c(Br)c2)C1C#N
InChIInChI=1S/C12H9BrFN3O/c1-6-8(5-15)11(17-12(18)16-6)7-2-3-10(14)9(13)4-7/h2-4,8,11H,1H3,(H,17,18)
InChIKeyCCRAHUDBBCLRJY-UHFFFAOYSA-N
XLogP2.95
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile (CID 90775868) is 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile is CC1=NC(=O)NC(c2ccc(F)c(Br)c2)C1C#N.
What is the InChIKey of 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is CCRAHUDBBCLRJY-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/h2-4,8,11H,1H3,(H,17,18).
What are the key properties of 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 310.13 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 90775868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).