2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one

C17H21F2N3O2 — CID 138024507

IUPAC2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2
InChIInChI=1S/C17H21F2N3O2/c18-14(19)7-9-5-11-3-4-12(6-9)22(11)17(24)13-8-20-15(10-1-2-10)21-16(13)23/h8-12,14H,1-7H2,(H,20,21,23)
InChIKeyFFZRSIZKDYFQHN-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.69
Rot. Bonds4

About 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one

2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one (PubChem CID 138024507) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one
PubChem CID138024507
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2
InChIInChI=1S/C17H21F2N3O2/c18-14(19)7-9-5-11-3-4-12(6-9)22(11)17(24)13-8-20-15(10-1-2-10)21-16(13)23/h8-12,14H,1-7H2,(H,20,21,23)
InChIKeyFFZRSIZKDYFQHN-UHFFFAOYSA-N
XLogP2.69
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one (CID 138024507) is 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one is O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2.
What is the InChIKey of 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is FFZRSIZKDYFQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c18-14(19)7-9-5-11-3-4-12(6-9)22(11)17(24)13-8-20-15(10-1-2-10)21-16(13)23/h8-12,14H,1-7H2,(H,20,21,23).
What are the key properties of 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one?
2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 337.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[3-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 138024507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).