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

C18H21F2N5O — CID 126944124

IUPAC3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(c2ncc(C3CC3)cn2)CC1
InChIInChI=1S/C18H21F2N5O/c19-17(20)15-7-16(26)25(11-23-15)10-12-3-5-24(6-4-12)18-21-8-14(9-22-18)13-1-2-13/h7-9,11-13,17H,1-6,10H2
InChIKeyWBXACJPUMFAPNK-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.76
Rot. Bonds5

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

3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126944124) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126944124
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(c2ncc(C3CC3)cn2)CC1
InChIInChI=1S/C18H21F2N5O/c19-17(20)15-7-16(26)25(11-23-15)10-12-3-5-24(6-4-12)18-21-8-14(9-22-18)13-1-2-13/h7-9,11-13,17H,1-6,10H2
InChIKeyWBXACJPUMFAPNK-UHFFFAOYSA-N
XLogP2.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944098
3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942109
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
6-(difluoromethyl)-3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943949
3-[[1-[(2-cyclobutylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944006
6-(difluoromethyl)-3-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944130
6-(difluoromethyl)-3-[[1-(4-methylphthalazin-1-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943978
6-(difluoromethyl)-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944171
2-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]-3-methylpyrido[3,4-d]pyrimidin-4-one
CID 126944196
6-(difluoromethyl)-3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943835
6-(difluoromethyl)-3-[[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944047

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126944124) is 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(c2ncc(C3CC3)cn2)CC1.
What is the InChIKey of 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is WBXACJPUMFAPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c19-17(20)15-7-16(26)25(11-23-15)10-12-3-5-24(6-4-12)18-21-8-14(9-22-18)13-1-2-13/h7-9,11-13,17H,1-6,10H2.
What are the key properties of 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 361.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126944124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).