6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one

C10H12F2N2O — CID 126781778

IUPAC6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(C(F)F)cc1=O
InChIInChI=1S/C10H12F2N2O/c1-7(2)3-4-14-6-13-8(10(11)12)5-9(14)15/h3,5-6,10H,4H2,1-2H3
InChIKeyPHWFKHFKEYLSMB-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.15
Rot. Bonds3

About 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one

6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one (PubChem CID 126781778) has the molecular formula C10H12F2N2O and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one
PubChem CID126781778
Molecular FormulaC10H12F2N2O
Molecular Weight214.22 g/mol
Exact Mass214.09
IUPAC Name6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one
SMILESCC(C)=CCn1cnc(C(F)F)cc1=O
InChIInChI=1S/C10H12F2N2O/c1-7(2)3-4-14-6-13-8(10(11)12)5-9(14)15/h3,5-6,10H,4H2,1-2H3
InChIKeyPHWFKHFKEYLSMB-UHFFFAOYSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one (CID 126781778) is 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one is CC(C)=CCn1cnc(C(F)F)cc1=O.
What is the InChIKey of 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one?
The InChIKey is PHWFKHFKEYLSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O/c1-7(2)3-4-14-6-13-8(10(11)12)5-9(14)15/h3,5-6,10H,4H2,1-2H3.
What are the key properties of 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one?
6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one has a molecular weight of 214.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-(3-methylbut-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 126781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).