5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one

C8H9IN2O — CID 66310769

IUPAC5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O/c1-6(2)4-11-5-10-3-7(9)8(11)12/h3,5H,1,4H2,2H3
InChIKeyXBLIFRXDPAAQNM-UHFFFAOYSA-N
MW276.08 g/mol
LogP1.42
Rot. Bonds2

About 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one

5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one (PubChem CID 66310769) has the molecular formula C8H9IN2O and a molecular weight of 276.08 g/mol. Its IUPAC name is 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one
PubChem CID66310769
Molecular FormulaC8H9IN2O
Molecular Weight276.08 g/mol
Exact Mass275.98
IUPAC Name5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O/c1-6(2)4-11-5-10-3-7(9)8(11)12/h3,5H,1,4H2,2H3
InChIKeyXBLIFRXDPAAQNM-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 51.42
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'}

Analyze 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one (CID 66310769) is 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one is C=C(C)Cn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The InChIKey is XBLIFRXDPAAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O/c1-6(2)4-11-5-10-3-7(9)8(11)12/h3,5H,1,4H2,2H3.
What are the key properties of 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one?
5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one has a molecular weight of 276.08 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 66310769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).