2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one

C14H21IN2O2 — CID 116745510

IUPAC2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21IN2O2/c1-4-19-14(7-5-13(2,3)6-8-14)12-16-9-10(15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyRPMDBUIZXYAOKT-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.21
Rot. Bonds3

About 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one

2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 116745510) has the molecular formula C14H21IN2O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID116745510
Molecular FormulaC14H21IN2O2
Molecular Weight376.24 g/mol
Exact Mass376.06
IUPAC Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21IN2O2/c1-4-19-14(7-5-13(2,3)6-8-14)12-16-9-10(15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyRPMDBUIZXYAOKT-UHFFFAOYSA-N
XLogP3.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 80691373
2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559511
5-bromo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559577
2-[cyclohexyl(ethoxy)methyl]-5-iodo-1H-pyrimidin-6-one
CID 113559578
2-(1-ethoxycyclohexyl)-5-iodo-1H-pyrimidin-6-one
CID 113559579
5-iodo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113559580
2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744917
2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 116744925
2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744927
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932
2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 116745109
2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745125

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one (CID 116745510) is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one is CCOC1(c2ncc(I)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RPMDBUIZXYAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O2/c1-4-19-14(7-5-13(2,3)6-8-14)12-16-9-10(15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 376.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 116745510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).