6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one

C15H19F2N3O2 — CID 138024512

IUPAC6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(C(=O)N2C3CCC2CC(CC(F)F)C3)cc1=O
InChIInChI=1S/C15H19F2N3O2/c1-19-8-18-12(7-14(19)21)15(22)20-10-2-3-11(20)5-9(4-10)6-13(16)17/h7-11,13H,2-6H2,1H3
InChIKeyVKISGSMCWVUFAN-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.82
Rot. Bonds3

About 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one

6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one (PubChem CID 138024512) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one
PubChem CID138024512
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(C(=O)N2C3CCC2CC(CC(F)F)C3)cc1=O
InChIInChI=1S/C15H19F2N3O2/c1-19-8-18-12(7-14(19)21)15(22)20-10-2-3-11(20)5-9(4-10)6-13(16)17/h7-11,13H,2-6H2,1H3
InChIKeyVKISGSMCWVUFAN-UHFFFAOYSA-N
XLogP1.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one (CID 138024512) is 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one is Cn1cnc(C(=O)N2C3CCC2CC(CC(F)F)C3)cc1=O.
What is the InChIKey of 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one?
The InChIKey is VKISGSMCWVUFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c1-19-8-18-12(7-14(19)21)15(22)20-10-2-3-11(20)5-9(4-10)6-13(16)17/h7-11,13H,2-6H2,1H3.
What are the key properties of 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one?
6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one has a molecular weight of 311.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 138024512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).