5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C17H27N3O2 — CID 126940921

IUPAC5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(CC3CCCCO3)CC2)c1=O
InChIInChI=1S/C17H27N3O2/c1-14-10-18-13-20(17(14)21)11-15-5-7-19(8-6-15)12-16-4-2-3-9-22-16/h10,13,15-16H,2-9,11-12H2,1H3
InChIKeyXAFXDFRHFKIRMF-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.83
Rot. Bonds4

About 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126940921) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126940921
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(CC3CCCCO3)CC2)c1=O
InChIInChI=1S/C17H27N3O2/c1-14-10-18-13-20(17(14)21)11-15-5-7-19(8-6-15)12-16-4-2-3-9-22-16/h10,13,15-16H,2-9,11-12H2,1H3
InChIKeyXAFXDFRHFKIRMF-UHFFFAOYSA-N
XLogP1.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclobutylmethyl)-5-methylpyrimidin-4-one
CID 126857617
3-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944997
3-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940726
5-methyl-3-[[1-[(5-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940857
6-cyclopropyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941867
3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-ylmethyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940860
3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940695
3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940725
3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940891
5,6-dimethyl-3-[[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941072
5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940939
3-[[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940591

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126940921) is 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is Cc1cncn(CC2CCN(CC3CCCCO3)CC2)c1=O.
What is the InChIKey of 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is XAFXDFRHFKIRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14-10-18-13-20(17(14)21)11-15-5-7-19(8-6-15)12-16-4-2-3-9-22-16/h10,13,15-16H,2-9,11-12H2,1H3.
What are the key properties of 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 305.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126940921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).