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

C16H23F2N3O2 — CID 126944155

IUPAC6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(CC2(O)CCC2)CC1
InChIInChI=1S/C16H23F2N3O2/c17-15(18)13-8-14(22)21(11-19-13)9-12-2-6-20(7-3-12)10-16(23)4-1-5-16/h8,11-12,15,23H,1-7,9-10H2
InChIKeyBNNKIJLGCSTXDT-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.81
Rot. Bonds5

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

6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944155) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944155
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(CC2(O)CCC2)CC1
InChIInChI=1S/C16H23F2N3O2/c17-15(18)13-8-14(22)21(11-19-13)9-12-2-6-20(7-3-12)10-16(23)4-1-5-16/h8,11-12,15,23H,1-7,9-10H2
InChIKeyBNNKIJLGCSTXDT-UHFFFAOYSA-N
XLogP1.81
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944155) is 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(CC2(O)CCC2)CC1.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is BNNKIJLGCSTXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c17-15(18)13-8-14(22)21(11-19-13)9-12-2-6-20(7-3-12)10-16(23)4-1-5-16/h8,11-12,15,23H,1-7,9-10H2.
What are the key properties of 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 327.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).