2-tert-butyl-4-chloro-5-iodopyrimidine

C8H10ClIN2 — CID 23254793

IUPAC2-tert-butyl-4-chloro-5-iodopyrimidine
SMILESCC(C)(C)c1ncc(I)c(Cl)n1
InChIInChI=1S/C8H10ClIN2/c1-8(2,3)7-11-4-5(10)6(9)12-7/h4H,1-3H3
InChIKeyLYGFPSSXCLWRMZ-UHFFFAOYSA-N
MW296.54 g/mol
LogP3.03
Rot. Bonds

About 2-tert-butyl-4-chloro-5-iodopyrimidine

2-tert-butyl-4-chloro-5-iodopyrimidine (PubChem CID 23254793) has the molecular formula C8H10ClIN2 and a molecular weight of 296.54 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-iodopyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-iodopyrimidine
PubChem CID23254793
Molecular FormulaC8H10ClIN2
Molecular Weight296.54 g/mol
Exact Mass295.96
IUPAC Name2-tert-butyl-4-chloro-5-iodopyrimidine
SMILESCC(C)(C)c1ncc(I)c(Cl)n1
InChIInChI=1S/C8H10ClIN2/c1-8(2,3)7-11-4-5(10)6(9)12-7/h4H,1-3H3
InChIKeyLYGFPSSXCLWRMZ-UHFFFAOYSA-N
XLogP3.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-chloro-5-iodopyrimidine 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-tert-butyl-4-chloro-5-iodopyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-5-iodopyrimidine (CID 23254793) is 2-tert-butyl-4-chloro-5-iodopyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-iodopyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-5-iodopyrimidine is CC(C)(C)c1ncc(I)c(Cl)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-iodopyrimidine?
The InChIKey is LYGFPSSXCLWRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2/c1-8(2,3)7-11-4-5(10)6(9)12-7/h4H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-iodopyrimidine?
2-tert-butyl-4-chloro-5-iodopyrimidine has a molecular weight of 296.54 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-iodopyrimidine is sourced from PubChem (CID 23254793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).