3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C17H27N3O2 — CID 126941458

IUPAC3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC3(O)CCC3)CC2)c(=O)c1C
InChIInChI=1S/C17H27N3O2/c1-13-14(2)18-12-20(16(13)21)10-15-4-8-19(9-5-15)11-17(22)6-3-7-17/h12,15,22H,3-11H2,1-2H3
InChIKeyVBJCCPPQAGKUGI-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.49
Rot. Bonds4

About 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941458) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941458
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC3(O)CCC3)CC2)c(=O)c1C
InChIInChI=1S/C17H27N3O2/c1-13-14(2)18-12-20(16(13)21)10-15-4-8-19(9-5-15)11-17(22)6-3-7-17/h12,15,22H,3-11H2,1-2H3
InChIKeyVBJCCPPQAGKUGI-UHFFFAOYSA-N
XLogP1.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941458) is 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2CCN(CC3(O)CCC3)CC2)c(=O)c1C.
What is the InChIKey of 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is VBJCCPPQAGKUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-14(2)18-12-20(16(13)21)10-15-4-8-19(9-5-15)11-17(22)6-3-7-17/h12,15,22H,3-11H2,1-2H3.
What are the key properties of 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 305.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).