2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one

C7H8F2N2O — CID 170640869

IUPAC2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C(C)(F)F)n1
InChIInChI=1S/C7H8F2N2O/c1-4-3-5(12)11-6(10-4)7(2,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyFMALCUIHTXHCRL-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.19
Rot. Bonds1

About 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one

2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 170640869) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID170640869
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C(C)(F)F)n1
InChIInChI=1S/C7H8F2N2O/c1-4-3-5(12)11-6(10-4)7(2,8)9/h3H,1-2H3,(H,10,11,12)
InChIKeyFMALCUIHTXHCRL-UHFFFAOYSA-N
XLogP1.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one (CID 170640869) is 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C(C)(F)F)n1.
What is the InChIKey of 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FMALCUIHTXHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-4-3-5(12)11-6(10-4)7(2,8)9/h3H,1-2H3,(H,10,11,12).
What are the key properties of 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one?
2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 174.15 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 170640869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).