4-tert-butyl-6-chloropyrimidine

C8H11ClN2 — CID 4289243

IUPAC4-tert-butyl-6-chloropyrimidine
SMILESCC(C)(C)c1cc(Cl)ncn1
InChIInChI=1S/C8H11ClN2/c1-8(2,3)6-4-7(9)11-5-10-6/h4-5H,1-3H3
InChIKeyILJAKOSYYVOLQH-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.43
Rot. Bonds

About 4-tert-butyl-6-chloropyrimidine

4-tert-butyl-6-chloropyrimidine (PubChem CID 4289243) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 4-tert-butyl-6-chloropyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloropyrimidine
PubChem CID4289243
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name4-tert-butyl-6-chloropyrimidine
SMILESCC(C)(C)c1cc(Cl)ncn1
InChIInChI=1S/C8H11ClN2/c1-8(2,3)6-4-7(9)11-5-10-6/h4-5H,1-3H3
InChIKeyILJAKOSYYVOLQH-UHFFFAOYSA-N
XLogP2.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-6-chloropyrimidine 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-chloropyrimidine?
The IUPAC name of 4-tert-butyl-6-chloropyrimidine (CID 4289243) is 4-tert-butyl-6-chloropyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloropyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloropyrimidine is CC(C)(C)c1cc(Cl)ncn1.
What is the InChIKey of 4-tert-butyl-6-chloropyrimidine?
The InChIKey is ILJAKOSYYVOLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-8(2,3)6-4-7(9)11-5-10-6/h4-5H,1-3H3.
What are the key properties of 4-tert-butyl-6-chloropyrimidine?
4-tert-butyl-6-chloropyrimidine has a molecular weight of 170.64 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloropyrimidine is sourced from PubChem (CID 4289243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).