2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one

C13H19IN2O2 — CID 116745495

IUPAC2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCCC(C)C1
InChIInChI=1S/C13H19IN2O2/c1-3-18-13(6-4-5-9(2)7-13)12-15-8-10(14)11(17)16-12/h8-9H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyIYGYBQKBPAETGA-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.82
Rot. Bonds3

About 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one

2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 116745495) has the molecular formula C13H19IN2O2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID116745495
Molecular FormulaC13H19IN2O2
Molecular Weight362.21 g/mol
Exact Mass362.05
IUPAC Name2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCCC(C)C1
InChIInChI=1S/C13H19IN2O2/c1-3-18-13(6-4-5-9(2)7-13)12-15-8-10(14)11(17)16-12/h8-9H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyIYGYBQKBPAETGA-UHFFFAOYSA-N
XLogP2.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.82
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-3-methylcyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559530
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
5-(aminomethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113563478
5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205562
5-amino-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114206995
5-amino-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114207002
2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744914
2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744917
2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 116744925

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one (CID 116745495) is 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one is CCOC1(c2ncc(I)c(=O)[nH]2)CCCC(C)C1.
What is the InChIKey of 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IYGYBQKBPAETGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2/c1-3-18-13(6-4-5-9(2)7-13)12-15-8-10(14)11(17)16-12/h8-9H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one?
2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-3-methylcyclohexyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 116745495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).