5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one

C12H12IN3O2 — CID 66342432

IUPAC5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one
SMILESCOc1cccc(Cn2cnc(C)c(I)c2=O)n1
InChIInChI=1S/C12H12IN3O2/c1-8-11(13)12(17)16(7-14-8)6-9-4-3-5-10(15-9)18-2/h3-5,7H,6H2,1-2H3
InChIKeyPEIJBESSGHFECH-UHFFFAOYSA-N
MW357.15 g/mol
LogP1.61
Rot. Bonds3

About 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one

5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 66342432) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one
PubChem CID66342432
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one
SMILESCOc1cccc(Cn2cnc(C)c(I)c2=O)n1
InChIInChI=1S/C12H12IN3O2/c1-8-11(13)12(17)16(7-14-8)6-9-4-3-5-10(15-9)18-2/h3-5,7H,6H2,1-2H3
InChIKeyPEIJBESSGHFECH-UHFFFAOYSA-N
XLogP1.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-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-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one (CID 66342432) is 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one is COc1cccc(Cn2cnc(C)c(I)c2=O)n1.
What is the InChIKey of 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is PEIJBESSGHFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c1-8-11(13)12(17)16(7-14-8)6-9-4-3-5-10(15-9)18-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one?
5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 357.15 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66342432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).