3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

C16H21F2N3O2 — CID 126943811

IUPAC3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(C1CCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C16H21F2N3O2/c17-15(18)13-8-14(22)21(10-19-13)9-11-4-6-20(7-5-11)16(23)12-2-1-3-12/h8,10-12,15H,1-7,9H2
InChIKeyBHVWVYUQJWHLCV-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.22
Rot. Bonds4

About 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126943811) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126943811
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=C(C1CCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C16H21F2N3O2/c17-15(18)13-8-14(22)21(10-19-13)9-11-4-6-20(7-5-11)16(23)12-2-1-3-12/h8,10-12,15H,1-7,9H2
InChIKeyBHVWVYUQJWHLCV-UHFFFAOYSA-N
XLogP2.22
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126943811) is 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is O=C(C1CCC1)N1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is BHVWVYUQJWHLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c17-15(18)13-8-14(22)21(10-19-13)9-11-4-6-20(7-5-11)16(23)12-2-1-3-12/h8,10-12,15H,1-7,9H2.
What are the key properties of 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 325.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).