2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

C13H19IN2O3 — CID 116745251

IUPAC2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(O)c(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19IN2O3/c1-2-19-13(7-5-3-4-6-8-13)12-15-10(17)9(14)11(18)16-12/h2-8H2,1H3,(H2,15,16,17,18)
InChIKeyHZWBUGPCYZCZSU-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.67
Rot. Bonds3

About 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 116745251) has the molecular formula C13H19IN2O3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
PubChem CID116745251
Molecular FormulaC13H19IN2O3
Molecular Weight378.21 g/mol
Exact Mass378.04
IUPAC Name2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(O)c(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19IN2O3/c1-2-19-13(7-5-3-4-6-8-13)12-15-10(17)9(14)11(18)16-12/h2-8H2,1H3,(H2,15,16,17,18)
InChIKeyHZWBUGPCYZCZSU-UHFFFAOYSA-N
XLogP2.67
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxycycloheptyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963832
4-hydroxy-5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 80689850
4-hydroxy-5-iodo-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104609921
2-(1-ethoxycyclohexyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 113559537
4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745095
2-(1-ethoxycycloheptyl)-4-hydroxy-1H-pyrimidin-6-one
CID 116745103
4-hydroxy-2-(1-methoxycycloheptyl)-5-methyl-1H-pyrimidin-6-one
CID 116745112
2-(1-ethoxycycloheptyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745120
5-ethyl-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745128
2-(1-ethoxycycloheptyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 116745135
4-hydroxy-2-(1-methoxycycloheptyl)-5-propyl-1H-pyrimidin-6-one
CID 116745146
2-(1-ethoxycycloheptyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 116745155

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 116745251) is 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is CCOC1(c2nc(O)c(I)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HZWBUGPCYZCZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O3/c1-2-19-13(7-5-3-4-6-8-13)12-15-10(17)9(14)11(18)16-12/h2-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 378.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 116745251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).