6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine

C15H24IN3S2 — CID 79961478

IUPAC6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CSCCS2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H24IN3S2/c1-5-6-17-14-11(16)12(15(2,3)4)18-13(19-14)10-9-20-7-8-21-10/h10H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyYIDGUTMNRCILLB-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.72
Rot. Bonds4

About 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine

6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine (PubChem CID 79961478) has the molecular formula C15H24IN3S2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
PubChem CID79961478
Molecular FormulaC15H24IN3S2
Molecular Weight437.42 g/mol
Exact Mass437.05
IUPAC Name6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CSCCS2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H24IN3S2/c1-5-6-17-14-11(16)12(15(2,3)4)18-13(19-14)10-9-20-7-8-21-10/h10H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyYIDGUTMNRCILLB-UHFFFAOYSA-N
XLogP4.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-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 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine (CID 79961478) is 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine is CCCNc1nc(C2CSCCS2)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The InChIKey is YIDGUTMNRCILLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN3S2/c1-5-6-17-14-11(16)12(15(2,3)4)18-13(19-14)10-9-20-7-8-21-10/h10H,5-9H2,1-4H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine has a molecular weight of 437.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine is sourced from PubChem (CID 79961478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).