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

C16H23F2N3O — CID 126944098

IUPAC3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(CC2CCC2)CC1
InChIInChI=1S/C16H23F2N3O/c17-16(18)14-8-15(22)21(11-19-14)10-13-4-6-20(7-5-13)9-12-2-1-3-12/h8,11-13,16H,1-7,9-10H2
InChIKeyCHEHGCCJUZJHJZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.69
Rot. Bonds5

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

3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126944098) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126944098
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(CC2CCC2)CC1
InChIInChI=1S/C16H23F2N3O/c17-16(18)14-8-15(22)21(11-19-14)10-13-4-6-20(7-5-13)9-12-2-1-3-12/h8,11-13,16H,1-7,9-10H2
InChIKeyCHEHGCCJUZJHJZ-UHFFFAOYSA-N
XLogP2.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(difluoromethyl)-3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943916
3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126943917
3-[[1-[(2-cyclobutylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944006
6-(difluoromethyl)-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944171
3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944124
3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942346
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
6-(difluoromethyl)-3-[[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944047
6-(difluoromethyl)-3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944070
6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944037
6-(difluoromethyl)-3-[[1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944059
6-(difluoromethyl)-3-[[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943983

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126944098) is 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(CC2CCC2)CC1.
What is the InChIKey of 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is CHEHGCCJUZJHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c17-16(18)14-8-15(22)21(11-19-14)10-13-4-6-20(7-5-13)9-12-2-1-3-12/h8,11-13,16H,1-7,9-10H2.
What are the key properties of 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 311.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126944098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).