5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C7H6IN3O — CID 136599022

IUPAC5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(I)c2c(=O)[nH]cnc21
InChIInChI=1S/C7H6IN3O/c1-11-2-4(8)5-6(11)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,12)
InChIKeyIUMYEYMXTBEQRK-UHFFFAOYSA-N
MW275.05 g/mol
LogP0.87
Rot. Bonds

About 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136599022) has the molecular formula C7H6IN3O and a molecular weight of 275.05 g/mol. Its IUPAC name is 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID136599022
Molecular FormulaC7H6IN3O
Molecular Weight275.05 g/mol
Exact Mass274.96
IUPAC Name5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(I)c2c(=O)[nH]cnc21
InChIInChI=1S/C7H6IN3O/c1-11-2-4(8)5-6(11)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,12)
InChIKeyIUMYEYMXTBEQRK-UHFFFAOYSA-N
XLogP0.87
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-7-methyl-3H-pyrrolo[2,3-d]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-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 136599022) is 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc(I)c2c(=O)[nH]cnc21.
What is the InChIKey of 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IUMYEYMXTBEQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN3O/c1-11-2-4(8)5-6(11)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,12).
What are the key properties of 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 275.05 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136599022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).