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

C16H23F2N3O2 — CID 126944103

IUPAC6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H23F2N3O2/c17-16(18)14-8-15(22)21(11-19-14)9-12-3-5-20(6-4-12)10-13-2-1-7-23-13/h8,11-13,16H,1-7,9-10H2
InChIKeyYGVBQIIOHDIPQY-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.07
Rot. Bonds5

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

6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944103) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944103
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H23F2N3O2/c17-16(18)14-8-15(22)21(11-19-14)9-12-3-5-20(6-4-12)10-13-2-1-7-23-13/h8,11-13,16H,1-7,9-10H2
InChIKeyYGVBQIIOHDIPQY-UHFFFAOYSA-N
XLogP2.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(Difluoromethyl)-3-[(oxolan-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 126857686
3-{[1-(Oxolane-2-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943381
4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}-N-[(oxolan-2-yl)methyl]piperidine-1-carboxamide
CID 126943389
3-{[1-(2-Methoxyethyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943478
3-({1-[(Oxolan-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943502
3-({1-[(4-Acetylmorpholin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943658
3-({1-[(1,4-Dioxan-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943686
3-({1-[(Oxan-4-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943687
3-({1-[(Oxan-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943688
3-({1-[(Oxan-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943689
3-({1-[(Oxolan-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943690
3-{[1-(2-Hydroxycyclopentyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943747

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944103) is 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(CC2CCCO2)CC1.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is YGVBQIIOHDIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c17-16(18)14-8-15(22)21(11-19-14)9-12-3-5-20(6-4-12)10-13-2-1-7-23-13/h8,11-13,16H,1-7,9-10H2.
What are the key properties of 6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 327.38 g/mol, XLogP of 2.07, 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-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).