5-iodo-3-pentylpyrimidin-4-one

C9H13IN2O — CID 66307820

IUPAC5-iodo-3-pentylpyrimidin-4-one
SMILESCCCCCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h6-7H,2-5H2,1H3
InChIKeyQLMKFMNZVXFOBY-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.04
Rot. Bonds4

About 5-iodo-3-pentylpyrimidin-4-one

5-iodo-3-pentylpyrimidin-4-one (PubChem CID 66307820) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 5-iodo-3-pentylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-pentylpyrimidin-4-one
PubChem CID66307820
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name5-iodo-3-pentylpyrimidin-4-one
SMILESCCCCCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h6-7H,2-5H2,1H3
InChIKeyQLMKFMNZVXFOBY-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-pentylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-pentylpyrimidin-4-one (CID 66307820) is 5-iodo-3-pentylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-pentylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-pentylpyrimidin-4-one is CCCCCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-pentylpyrimidin-4-one?
The InChIKey is QLMKFMNZVXFOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-2-3-4-5-12-7-11-6-8(10)9(12)13/h6-7H,2-5H2,1H3.
What are the key properties of 5-iodo-3-pentylpyrimidin-4-one?
5-iodo-3-pentylpyrimidin-4-one has a molecular weight of 292.12 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-pentylpyrimidin-4-one is sourced from PubChem (CID 66307820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).