3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one

C9H11IN2O — CID 66340874

IUPAC3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one
SMILESC=CCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H11IN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h3,6H,1,4-5H2,2H3
InChIKeyXBVKMRDZXDJBRJ-UHFFFAOYSA-N
MW290.10 g/mol
LogP1.73
Rot. Bonds3

About 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one

3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340874) has the molecular formula C9H11IN2O and a molecular weight of 290.10 g/mol. Its IUPAC name is 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340874
Molecular FormulaC9H11IN2O
Molecular Weight290.10 g/mol
Exact Mass289.99
IUPAC Name3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one
SMILESC=CCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H11IN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h3,6H,1,4-5H2,2H3
InChIKeyXBVKMRDZXDJBRJ-UHFFFAOYSA-N
XLogP1.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one (CID 66340874) is 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one is C=CCCn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is XBVKMRDZXDJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h3,6H,1,4-5H2,2H3.
What are the key properties of 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one?
3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 290.10 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).