4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine

C12H12ClIN2S — CID 66294614

IUPAC4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine
SMILESCC(C)(C)c1nc(-c2ccsc2)nc(Cl)c1I
InChIInChI=1S/C12H12ClIN2S/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-4-5-17-6-7/h4-6H,1-3H3
InChIKeyHBSIYHNQGPVNNC-UHFFFAOYSA-N
MW378.67 g/mol
LogP4.76
Rot. Bonds1

About 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine

4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine (PubChem CID 66294614) has the molecular formula C12H12ClIN2S and a molecular weight of 378.67 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine
PubChem CID66294614
Molecular FormulaC12H12ClIN2S
Molecular Weight378.67 g/mol
Exact Mass377.95
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine
SMILESCC(C)(C)c1nc(-c2ccsc2)nc(Cl)c1I
InChIInChI=1S/C12H12ClIN2S/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-4-5-17-6-7/h4-6H,1-3H3
InChIKeyHBSIYHNQGPVNNC-UHFFFAOYSA-N
XLogP4.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine 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 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine (CID 66294614) is 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine is CC(C)(C)c1nc(-c2ccsc2)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine?
The InChIKey is HBSIYHNQGPVNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2S/c1-12(2,3)9-8(14)10(13)16-11(15-9)7-4-5-17-6-7/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine has a molecular weight of 378.67 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-5-iodo-2-thiophen-3-ylpyrimidine is sourced from PubChem (CID 66294614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).