4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one

C13H20N2O2 — CID 103241714

IUPAC4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(OC2CCC(C)C(C)C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N2O2/c1-8-4-5-11(6-9(8)2)17-13-7-12(16)14-10(3)15-13/h7-9,11H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyKLEHUEVGRRQIQO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.28
Rot. Bonds2

About 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one

4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one (PubChem CID 103241714) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one
PubChem CID103241714
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(OC2CCC(C)C(C)C2)cc(=O)[nH]1
InChIInChI=1S/C13H20N2O2/c1-8-4-5-11(6-9(8)2)17-13-7-12(16)14-10(3)15-13/h7-9,11H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyKLEHUEVGRRQIQO-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one (CID 103241714) is 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one is Cc1nc(OC2CCC(C)C(C)C2)cc(=O)[nH]1.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one?
The InChIKey is KLEHUEVGRRQIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8-4-5-11(6-9(8)2)17-13-7-12(16)14-10(3)15-13/h7-9,11H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one?
4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)oxy-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 103241714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).