4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one

C13H20N2O3 — CID 103242022

IUPAC4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCC(C)(C)CC2)nc[nH]c1=O
InChIInChI=1S/C13H20N2O3/c1-13(2)6-4-9(5-7-13)18-12-10(17-3)11(16)14-8-15-12/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyWAOAMIXENHQNMP-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.13
Rot. Bonds3

About 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one

4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one (PubChem CID 103242022) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one
PubChem CID103242022
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCC(C)(C)CC2)nc[nH]c1=O
InChIInChI=1S/C13H20N2O3/c1-13(2)6-4-9(5-7-13)18-12-10(17-3)11(16)14-8-15-12/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyWAOAMIXENHQNMP-UHFFFAOYSA-N
XLogP2.13
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one (CID 103242022) is 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one is COc1c(OC2CCC(C)(C)CC2)nc[nH]c1=O.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is WAOAMIXENHQNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2)6-4-9(5-7-13)18-12-10(17-3)11(16)14-8-15-12/h8-9H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one?
4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 252.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103242022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).