2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane

C15H19ClIN3OS — CID 162360052

IUPAC2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
SMILESCC.O=CC1(Nc2nc(Cl)ncc2C#CSI)CCCCC1
InChIInChI=1S/C13H13ClIN3OS.C2H6/c14-12-16-8-10(4-7-20-15)11(17-12)18-13(9-19)5-2-1-3-6-13;1-2/h8-9H,1-3,5-6H2,(H,16,17,18);1-2H3
InChIKeyYMWJVYROWUTVLN-UHFFFAOYSA-N
MW451.76 g/mol
LogP4.86
Rot. Bonds3

About 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane

2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane (PubChem CID 162360052) has the molecular formula C15H19ClIN3OS and a molecular weight of 451.76 g/mol. Its IUPAC name is 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane.

Molecular Properties

Compound Name2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
PubChem CID162360052
Molecular FormulaC15H19ClIN3OS
Molecular Weight451.76 g/mol
Exact Mass451.00
IUPAC Name2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
SMILESCC.O=CC1(Nc2nc(Cl)ncc2C#CSI)CCCCC1
InChIInChI=1S/C13H13ClIN3OS.C2H6/c14-12-16-8-10(4-7-20-15)11(17-12)18-13(9-19)5-2-1-3-6-13;1-2/h8-9H,1-3,5-6H2,(H,16,17,18);1-2H3
InChIKeyYMWJVYROWUTVLN-UHFFFAOYSA-N
XLogP4.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.76
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane 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-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane?
The IUPAC name of 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane (CID 162360052) is 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane.
What is the SMILES notation for 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane?
The canonical SMILES for 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane is CC.O=CC1(Nc2nc(Cl)ncc2C#CSI)CCCCC1.
What is the InChIKey of 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane?
The InChIKey is YMWJVYROWUTVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN3OS.C2H6/c14-12-16-8-10(4-7-20-15)11(17-12)18-13(9-19)5-2-1-3-6-13;1-2/h8-9H,1-3,5-6H2,(H,16,17,18);1-2H3.
What are the key properties of 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane?
2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane has a molecular weight of 451.76 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane is sourced from PubChem (CID 162360052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).