5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one

C13H20N2O3 — CID 114204913

IUPAC5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CO)c(=O)[nH]2)CCC(C)CC1
InChIInChI=1S/C13H20N2O3/c1-9-3-5-13(18-2,6-4-9)12-14-7-10(8-16)11(17)15-12/h7,9,16H,3-6,8H2,1-2H3,(H,14,15,17)
InChIKeyZCTYGJNLCZVEFL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.31
Rot. Bonds3

About 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one

5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 114204913) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID114204913
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CO)c(=O)[nH]2)CCC(C)CC1
InChIInChI=1S/C13H20N2O3/c1-9-3-5-13(18-2,6-4-9)12-14-7-10(8-16)11(17)15-12/h7,9,16H,3-6,8H2,1-2H3,(H,14,15,17)
InChIKeyZCTYGJNLCZVEFL-UHFFFAOYSA-N
XLogP1.31
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methoxy-4-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 113562747
5-(hydroxymethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114204901
2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 114204905
5-(hydroxymethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114204919
5-(hydroxymethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 114204927
2-[cyclohexyl(methoxy)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 114204934
2-(1-methoxy-3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775142
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775143
2-(1-methoxycyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775151
2-(1-ethoxy-4-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775153
2-(1-ethoxy-3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775154
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 116775155

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one (CID 114204913) is 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2ncc(CO)c(=O)[nH]2)CCC(C)CC1.
What is the InChIKey of 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is ZCTYGJNLCZVEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-3-5-13(18-2,6-4-9)12-14-7-10(8-16)11(17)15-12/h7,9,16H,3-6,8H2,1-2H3,(H,14,15,17).
What are the key properties of 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one?
5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 252.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114204913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).