3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

C17H27N3O2 — CID 126940981

IUPAC3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(C3CCCCC3O)CC2)c1=O
InChIInChI=1S/C17H27N3O2/c1-13-10-18-12-20(17(13)22)11-14-6-8-19(9-7-14)15-4-2-3-5-16(15)21/h10,12,14-16,21H,2-9,11H2,1H3
InChIKeyCDNXMSYTMZKTFG-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.57
Rot. Bonds3

About 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940981) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940981
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(C3CCCCC3O)CC2)c1=O
InChIInChI=1S/C17H27N3O2/c1-13-10-18-12-20(17(13)22)11-14-6-8-19(9-7-14)15-4-2-3-5-16(15)21/h10,12,14-16,21H,2-9,11H2,1H3
InChIKeyCDNXMSYTMZKTFG-UHFFFAOYSA-N
XLogP1.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940981) is 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is Cc1cncn(CC2CCN(C3CCCCC3O)CC2)c1=O.
What is the InChIKey of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is CDNXMSYTMZKTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-10-18-12-20(17(13)22)11-14-6-8-19(9-7-14)15-4-2-3-5-16(15)21/h10,12,14-16,21H,2-9,11H2,1H3.
What are the key properties of 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 305.42 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).