2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one

C12H17IN2O2 — CID 136963871

IUPAC2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C)c(I)c(=O)[nH]2)CCCC1
InChIInChI=1S/C12H17IN2O2/c1-3-17-12(6-4-5-7-12)11-14-8(2)9(13)10(16)15-11/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyPUUFXMNQYCOLHL-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.49
Rot. Bonds3

About 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one

2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one (PubChem CID 136963871) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one
PubChem CID136963871
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C)c(I)c(=O)[nH]2)CCCC1
InChIInChI=1S/C12H17IN2O2/c1-3-17-12(6-4-5-7-12)11-14-8(2)9(13)10(16)15-11/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyPUUFXMNQYCOLHL-UHFFFAOYSA-N
XLogP2.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one (CID 136963871) is 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one is CCOC1(c2nc(C)c(I)c(=O)[nH]2)CCCC1.
What is the InChIKey of 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PUUFXMNQYCOLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-3-17-12(6-4-5-7-12)11-14-8(2)9(13)10(16)15-11/h3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one has a molecular weight of 348.18 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycyclopentyl)-5-iodo-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136963871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).