6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C17H24F2N4O2 — CID 126944088

IUPAC6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCN1C(=O)CCC1CN1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C17H24F2N4O2/c1-21-13(2-3-15(21)24)10-22-6-4-12(5-7-22)9-23-11-20-14(17(18)19)8-16(23)25/h8,11-13,17H,2-7,9-10H2,1H3
InChIKeyFPPMRKZQALNELW-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.51
Rot. Bonds5

About 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944088) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944088
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCN1C(=O)CCC1CN1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C17H24F2N4O2/c1-21-13(2-3-15(21)24)10-22-6-4-12(5-7-22)9-23-11-20-14(17(18)19)8-16(23)25/h8,11-13,17H,2-7,9-10H2,1H3
InChIKeyFPPMRKZQALNELW-UHFFFAOYSA-N
XLogP1.51
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944088) is 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CN1C(=O)CCC1CN1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is FPPMRKZQALNELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c1-21-13(2-3-15(21)24)10-22-6-4-12(5-7-22)9-23-11-20-14(17(18)19)8-16(23)25/h8,11-13,17H,2-7,9-10H2,1H3.
What are the key properties of 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 354.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[1-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).