5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one

C12H13IN4O — CID 79251903

IUPAC5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one
SMILESCNc1ccnc(Cn2c(C)ncc(I)c2=O)c1
InChIInChI=1S/C12H13IN4O/c1-8-16-6-11(13)12(18)17(8)7-10-5-9(14-2)3-4-15-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyWHRHPOKHVAVUGS-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.64
Rot. Bonds3

About 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one

5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one (PubChem CID 79251903) has the molecular formula C12H13IN4O and a molecular weight of 356.17 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one
PubChem CID79251903
Molecular FormulaC12H13IN4O
Molecular Weight356.17 g/mol
Exact Mass356.01
IUPAC Name5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one
SMILESCNc1ccnc(Cn2c(C)ncc(I)c2=O)c1
InChIInChI=1S/C12H13IN4O/c1-8-16-6-11(13)12(18)17(8)7-10-5-9(14-2)3-4-15-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyWHRHPOKHVAVUGS-UHFFFAOYSA-N
XLogP1.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]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-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one (CID 79251903) is 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one is CNc1ccnc(Cn2c(C)ncc(I)c2=O)c1.
What is the InChIKey of 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
The InChIKey is WHRHPOKHVAVUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O/c1-8-16-6-11(13)12(18)17(8)7-10-5-9(14-2)3-4-15-10/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one has a molecular weight of 356.17 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 79251903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).