2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

C13H20N2O2 — CID 116744932

IUPAC2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nccc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C13H20N2O2/c1-12(2)5-7-13(17-3,8-6-12)11-14-9-4-10(16)15-11/h4,9H,5-8H2,1-3H3,(H,14,15,16)
InChIKeySTICVGYMPVOHQQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.21
Rot. Bonds2

About 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 116744932) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID116744932
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nccc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C13H20N2O2/c1-12(2)5-7-13(17-3,8-6-12)11-14-9-4-10(16)15-11/h4,9H,5-8H2,1-3H3,(H,14,15,16)
InChIKeySTICVGYMPVOHQQ-UHFFFAOYSA-N
XLogP2.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 116744932) is 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2nccc(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is STICVGYMPVOHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-12(2)5-7-13(17-3,8-6-12)11-14-9-4-10(16)15-11/h4,9H,5-8H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116744932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).