6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H26F2N4O2 — CID 126944090

IUPAC6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)N1CCC(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H26F2N4O2/c1-12(2)24-8-5-15(18(24)26)22-6-3-13(4-7-22)10-23-11-21-14(17(19)20)9-16(23)25/h9,11-13,15,17H,3-8,10H2,1-2H3
InChIKeyWIJZJGJPJTWFGF-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.90
Rot. Bonds5

About 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one

6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944090) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944090
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Name6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)N1CCC(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1=O
InChIInChI=1S/C18H26F2N4O2/c1-12(2)24-8-5-15(18(24)26)22-6-3-13(4-7-22)10-23-11-21-14(17(19)20)9-16(23)25/h9,11-13,15,17H,3-8,10H2,1-2H3
InChIKeyWIJZJGJPJTWFGF-UHFFFAOYSA-N
XLogP1.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-{4-[4-(Fluoromethyl)-2-oxopyrrolidin-1-yl]piperidin-1-yl}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 126899825
5-Methyl-3-({1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126940897
5,6-Dimethyl-3-({1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126941372
6-Cyclopropyl-3-({1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126941842
3-({1-[2-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl}methyl)-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126942318
3-{[1-(1-Methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943416
3-({1-[2-(Pyrrolidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943483
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943564
3-({1-[2-(4-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943578
3-({1-[(1-Acetylpyrrolidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943659
3-({1-[(1-Acetylpyrrolidin-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943660
3-({1-[2-(2-Oxopyrrolidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943669

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944090) is 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)N1CCC(N2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1=O.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is WIJZJGJPJTWFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c1-12(2)24-8-5-15(18(24)26)22-6-3-13(4-7-22)10-23-11-21-14(17(19)20)9-16(23)25/h9,11-13,15,17H,3-8,10H2,1-2H3.
What are the key properties of 6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 368.43 g/mol, XLogP of 1.90, 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-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).