5-iodo-4-propoxy-1H-pyrimidin-6-one

C7H9IN2O2 — CID 114676227

IUPAC5-iodo-4-propoxy-1H-pyrimidin-6-one
SMILESCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9IN2O2/c1-2-3-12-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyHEXJZVFCZBALML-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.16
Rot. Bonds3

About 5-iodo-4-propoxy-1H-pyrimidin-6-one

5-iodo-4-propoxy-1H-pyrimidin-6-one (PubChem CID 114676227) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is 5-iodo-4-propoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-propoxy-1H-pyrimidin-6-one
PubChem CID114676227
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name5-iodo-4-propoxy-1H-pyrimidin-6-one
SMILESCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9IN2O2/c1-2-3-12-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyHEXJZVFCZBALML-UHFFFAOYSA-N
XLogP1.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.16
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 5-iodo-4-propoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-propoxy-1H-pyrimidin-6-one (CID 114676227) is 5-iodo-4-propoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-propoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-propoxy-1H-pyrimidin-6-one is CCCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-propoxy-1H-pyrimidin-6-one?
The InChIKey is HEXJZVFCZBALML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-2-3-12-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-iodo-4-propoxy-1H-pyrimidin-6-one?
5-iodo-4-propoxy-1H-pyrimidin-6-one has a molecular weight of 280.06 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-propoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).