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

C12H17F2N3O — CID 126944168

IUPAC6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C12H17F2N3O/c1-16-4-2-9(3-5-16)7-17-8-15-10(12(13)14)6-11(17)18/h6,8-9,12H,2-5,7H2,1H3
InChIKeyCUYZBHNOOLYHNT-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.52
Rot. Bonds3

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

6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (PubChem CID 126944168) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
PubChem CID126944168
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C12H17F2N3O/c1-16-4-2-9(3-5-16)7-17-8-15-10(12(13)14)6-11(17)18/h6,8-9,12H,2-5,7H2,1H3
InChIKeyCUYZBHNOOLYHNT-UHFFFAOYSA-N
XLogP1.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 21510761
3-Hexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510792
6-methyl-3-(2-oxo-2-(2-(trifluoromethyl)piperidin-1-yl)ethyl)pyrimidin-4(3H)-one
CID 92092564
3-[(3,3-Difluorocyclopentyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
CID 114225239
3-(2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl)-6-methylpyrimidin-4(3H)-one
CID 121184604
2-(Difluoromethyl)-8,8-dimethyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
CID 125449246
(7S)-2-(difluoromethyl)-7-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450671
(7R)-2-(difluoromethyl)-7-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450672
3-Methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one
CID 126819719
3-(Cyclobutylmethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126857679
3-(Cyclopentylmethyl)-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126857690
3-[(1-Cyclopropanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943354

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (CID 126944168) is 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is CN1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The InChIKey is CUYZBHNOOLYHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-16-4-2-9(3-5-16)7-17-8-15-10(12(13)14)6-11(17)18/h6,8-9,12H,2-5,7H2,1H3.
What are the key properties of 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one has a molecular weight of 257.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 126944168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).