2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one

C13H19IN2O2 — CID 116745505

IUPAC2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19IN2O2/c1-2-18-13(7-5-3-4-6-8-13)12-15-9-10(14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17)
InChIKeyABPPZLHESBUQGP-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.96
Rot. Bonds3

About 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one

2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 116745505) has the molecular formula C13H19IN2O2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID116745505
Molecular FormulaC13H19IN2O2
Molecular Weight362.21 g/mol
Exact Mass362.05
IUPAC Name2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19IN2O2/c1-2-18-13(7-5-3-4-6-8-13)12-15-9-10(14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17)
InChIKeyABPPZLHESBUQGP-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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
5-iodo-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104609934
5-bromo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559573
5-bromo-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559574
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-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205215
5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205549
2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744915
2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744924
2-(1-ethoxycycloheptyl)-4-hydroxy-1H-pyrimidin-6-one
CID 116745103

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one (CID 116745505) is 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one is CCOC1(c2ncc(I)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ABPPZLHESBUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2/c1-2-18-13(7-5-3-4-6-8-13)12-15-9-10(14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one?
2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.21 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 116745505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).