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

C13H19IN2O2 — CID 116745511

IUPAC5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(I)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C13H19IN2O2/c1-12(2)4-6-13(18-3,7-5-12)11-15-8-9(14)10(17)16-11/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyLYYLUTYZUCHVMA-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.82
Rot. Bonds2

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

5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 116745511) has the molecular formula C13H19IN2O2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID116745511
Molecular FormulaC13H19IN2O2
Molecular Weight362.21 g/mol
Exact Mass362.05
IUPAC Name5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(I)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C13H19IN2O2/c1-12(2)4-6-13(18-3,7-5-12)11-15-8-9(14)10(17)16-11/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyLYYLUTYZUCHVMA-UHFFFAOYSA-N
XLogP2.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104609934
2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559511
5-bromo-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113559575
5-bromo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559577
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-methoxy-4-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563474
5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 114205226
2-(1-methoxycyclohexyl)-1H-pyrimidin-6-one
CID 116744916
2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744917
2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744927
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 116745511) is 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2ncc(I)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is LYYLUTYZUCHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2/c1-12(2)4-6-13(18-3,7-5-12)11-15-8-9(14)10(17)16-11/h8H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 362.21 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116745511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).