2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine

C15H14IN3OS — CID 66295466

IUPAC2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2csc3ccccc23)nc(COC)c1I
InChIInChI=1S/C15H14IN3OS/c1-17-15-13(16)11(7-20-2)18-14(19-15)10-8-21-12-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyLRWQZMXYYNZGAK-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.15
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine

2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine (PubChem CID 66295466) has the molecular formula C15H14IN3OS and a molecular weight of 411.27 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
PubChem CID66295466
Molecular FormulaC15H14IN3OS
Molecular Weight411.27 g/mol
Exact Mass410.99
IUPAC Name2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2csc3ccccc23)nc(COC)c1I
InChIInChI=1S/C15H14IN3OS/c1-17-15-13(16)11(7-20-2)18-14(19-15)10-8-21-12-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyLRWQZMXYYNZGAK-UHFFFAOYSA-N
XLogP4.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-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-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine (CID 66295466) is 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine is CNc1nc(-c2csc3ccccc23)nc(COC)c1I.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The InChIKey is LRWQZMXYYNZGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3OS/c1-17-15-13(16)11(7-20-2)18-14(19-15)10-8-21-12-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine has a molecular weight of 411.27 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66295466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).