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

C15H23IN2O2 — CID 136963939

IUPAC4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)(C)C)c(I)c(=O)[nH]2)CCCC1
InChIInChI=1S/C15H23IN2O2/c1-5-20-15(8-6-7-9-15)13-17-11(14(2,3)4)10(16)12(19)18-13/h5-9H2,1-4H3,(H,17,18,19)
InChIKeyNVEUAUMHQGWWLW-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.48
Rot. Bonds3

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

4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136963939) has the molecular formula C15H23IN2O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136963939
Molecular FormulaC15H23IN2O2
Molecular Weight390.27 g/mol
Exact Mass390.08
IUPAC Name4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)(C)C)c(I)c(=O)[nH]2)CCCC1
InChIInChI=1S/C15H23IN2O2/c1-5-20-15(8-6-7-9-15)13-17-11(14(2,3)4)10(16)12(19)18-13/h5-9H2,1-4H3,(H,17,18,19)
InChIKeyNVEUAUMHQGWWLW-UHFFFAOYSA-N
XLogP3.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.48
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 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one (CID 136963939) is 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one is CCOC1(c2nc(C(C)(C)C)c(I)c(=O)[nH]2)CCCC1.
What is the InChIKey of 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NVEUAUMHQGWWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2O2/c1-5-20-15(8-6-7-9-15)13-17-11(14(2,3)4)10(16)12(19)18-13/h5-9H2,1-4H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one?
4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 390.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-ethoxycyclopentyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136963939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).