6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one

C7H8F2N2O — CID 129260636

IUPAC6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one
SMILESCn1cnc(C(C)(F)F)cc1=O
InChIInChI=1S/C7H8F2N2O/c1-7(8,9)5-3-6(12)11(2)4-10-5/h3-4H,1-2H3
InChIKeyACHIEVQHCWTPLE-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.89
Rot. Bonds1

About 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one

6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one (PubChem CID 129260636) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one
PubChem CID129260636
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one
SMILESCn1cnc(C(C)(F)F)cc1=O
InChIInChI=1S/C7H8F2N2O/c1-7(8,9)5-3-6(12)11(2)4-10-5/h3-4H,1-2H3
InChIKeyACHIEVQHCWTPLE-UHFFFAOYSA-N
XLogP0.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
The IUPAC name of 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one (CID 129260636) is 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one is Cn1cnc(C(C)(F)F)cc1=O.
What is the InChIKey of 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
The InChIKey is ACHIEVQHCWTPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-7(8,9)5-3-6(12)11(2)4-10-5/h3-4H,1-2H3.
What are the key properties of 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one?
6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one has a molecular weight of 174.15 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 129260636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).