8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C14H16IN3OS — CID 11395497

IUPAC8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2c(C)c(I)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C14H16IN3OS/c1-8-10-7-16-14(20-2)17-12(10)18(13(19)11(8)15)9-5-3-4-6-9/h7,9H,3-6H2,1-2H3
InChIKeyKEOXLZVYFKHZRX-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.54
Rot. Bonds2

About 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 11395497) has the molecular formula C14H16IN3OS and a molecular weight of 401.27 g/mol. Its IUPAC name is 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID11395497
Molecular FormulaC14H16IN3OS
Molecular Weight401.27 g/mol
Exact Mass401.01
IUPAC Name8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2c(C)c(I)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C14H16IN3OS/c1-8-10-7-16-14(20-2)17-12(10)18(13(19)11(8)15)9-5-3-4-6-9/h7,9H,3-6H2,1-2H3
InChIKeyKEOXLZVYFKHZRX-UHFFFAOYSA-N
XLogP3.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-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 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 11395497) is 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2c(C)c(I)c(=O)n(C3CCCC3)c2n1.
What is the InChIKey of 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KEOXLZVYFKHZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3OS/c1-8-10-7-16-14(20-2)17-12(10)18(13(19)11(8)15)9-5-3-4-6-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 401.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11395497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).