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

C14H22N2O2 — CID 136963567

IUPAC2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H22N2O2/c1-10-9-11(17)16-12(15-10)14(18-4)7-5-13(2,3)6-8-14/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyADGGYQMYRCMDCS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.52
Rot. Bonds2

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

2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136963567) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136963567
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H22N2O2/c1-10-9-11(17)16-12(15-10)14(18-4)7-5-13(2,3)6-8-14/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyADGGYQMYRCMDCS-UHFFFAOYSA-N
XLogP2.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.52
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)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one (CID 136963567) is 2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one is COC1(c2nc(C)cc(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ADGGYQMYRCMDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-9-11(17)16-12(15-10)14(18-4)7-5-13(2,3)6-8-14/h9H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one?
2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 250.34 g/mol, XLogP of 2.52, 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)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136963567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).