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

C9H12F2N2O — CID 170351964

IUPAC2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(C(C)(F)F)n1
InChIInChI=1S/C9H12F2N2O/c1-5(2)6-4-7(14)13-8(12-6)9(3,10)11/h4-5H,1-3H3,(H,12,13,14)
InChIKeyGRWMEEFDYGFESI-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.01
Rot. Bonds2

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

2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 170351964) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID170351964
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(C(C)(F)F)n1
InChIInChI=1S/C9H12F2N2O/c1-5(2)6-4-7(14)13-8(12-6)9(3,10)11/h4-5H,1-3H3,(H,12,13,14)
InChIKeyGRWMEEFDYGFESI-UHFFFAOYSA-N
XLogP2.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.01
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-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one (CID 170351964) is 2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(C(C)(F)F)n1.
What is the InChIKey of 2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is GRWMEEFDYGFESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-5(2)6-4-7(14)13-8(12-6)9(3,10)11/h4-5H,1-3H3,(H,12,13,14).
What are the key properties of 2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one?
2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 202.20 g/mol, XLogP of 2.01, 2 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 170351964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).