5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one

C12H12IN3O — CID 66341783

IUPAC5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one
SMILESCc1ncn(CCc2ccncc2)c(=O)c1I
InChIInChI=1S/C12H12IN3O/c1-9-11(13)12(17)16(8-15-9)7-4-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3
InChIKeyMGLJBZWRIUZEIQ-UHFFFAOYSA-N
MW341.15 g/mol
LogP1.79
Rot. Bonds3

About 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one

5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one (PubChem CID 66341783) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one
PubChem CID66341783
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC Name5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one
SMILESCc1ncn(CCc2ccncc2)c(=O)c1I
InChIInChI=1S/C12H12IN3O/c1-9-11(13)12(17)16(8-15-9)7-4-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3
InChIKeyMGLJBZWRIUZEIQ-UHFFFAOYSA-N
XLogP1.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)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-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one (CID 66341783) is 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one is Cc1ncn(CCc2ccncc2)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one?
The InChIKey is MGLJBZWRIUZEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-9-11(13)12(17)16(8-15-9)7-4-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3.
What are the key properties of 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one?
5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one has a molecular weight of 341.15 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one is sourced from PubChem (CID 66341783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).