4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one

C14H17F2N3O2 — CID 154770694

IUPAC4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]cn1)N1C2CCC1CC(CC(F)F)C2
InChIInChI=1S/C14H17F2N3O2/c15-12(16)5-8-3-9-1-2-10(4-8)19(9)14(21)11-6-13(20)18-7-17-11/h6-10,12H,1-5H2,(H,17,18,20)
InChIKeyGWBJRKXJPDZOSH-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.81
Rot. Bonds3

About 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one

4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one (PubChem CID 154770694) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one
PubChem CID154770694
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]cn1)N1C2CCC1CC(CC(F)F)C2
InChIInChI=1S/C14H17F2N3O2/c15-12(16)5-8-3-9-1-2-10(4-8)19(9)14(21)11-6-13(20)18-7-17-11/h6-10,12H,1-5H2,(H,17,18,20)
InChIKeyGWBJRKXJPDZOSH-UHFFFAOYSA-N
XLogP1.81
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 138024512
CID 138024512

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one (CID 154770694) is 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one is O=C(c1cc(=O)[nH]cn1)N1C2CCC1CC(CC(F)F)C2.
What is the InChIKey of 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is GWBJRKXJPDZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c15-12(16)5-8-3-9-1-2-10(4-8)19(9)14(21)11-6-13(20)18-7-17-11/h6-10,12H,1-5H2,(H,17,18,20).
What are the key properties of 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 297.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154770694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).