2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine

C13H22IN3O — CID 116776545

IUPAC2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine
SMILESCCOC(CC)(CC)c1nc(C)c(I)c(NC)n1
InChIInChI=1S/C13H22IN3O/c1-6-13(7-2,18-8-3)12-16-9(4)10(14)11(15-5)17-12/h6-8H2,1-5H3,(H,15,16,17)
InChIKeySQSWQWUOFFJOGP-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.48
Rot. Bonds6

About 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine

2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine (PubChem CID 116776545) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine
PubChem CID116776545
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine
SMILESCCOC(CC)(CC)c1nc(C)c(I)c(NC)n1
InChIInChI=1S/C13H22IN3O/c1-6-13(7-2,18-8-3)12-16-9(4)10(14)11(15-5)17-12/h6-8H2,1-5H3,(H,15,16,17)
InChIKeySQSWQWUOFFJOGP-UHFFFAOYSA-N
XLogP3.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine 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 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine (CID 116776545) is 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine is CCOC(CC)(CC)c1nc(C)c(I)c(NC)n1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine?
The InChIKey is SQSWQWUOFFJOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O/c1-6-13(7-2,18-8-3)12-16-9(4)10(14)11(15-5)17-12/h6-8H2,1-5H3,(H,15,16,17).
What are the key properties of 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine?
2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine has a molecular weight of 363.24 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 116776545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).