1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole

C15H15ClN4 — CID 80951246

IUPAC1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole
SMILESCC(C)(C)c1nc(Cl)cc(-n2cnc3ccccc32)n1
InChIInChI=1S/C15H15ClN4/c1-15(2,3)14-18-12(16)8-13(19-14)20-9-17-10-6-4-5-7-11(10)20/h4-9H,1-3H3
InChIKeyQTWYQZISKYMJFZ-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.77
Rot. Bonds1

About 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole

1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole (PubChem CID 80951246) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole.

Molecular Properties

Compound Name1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole
PubChem CID80951246
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole
SMILESCC(C)(C)c1nc(Cl)cc(-n2cnc3ccccc32)n1
InChIInChI=1S/C15H15ClN4/c1-15(2,3)14-18-12(16)8-13(19-14)20-9-17-10-6-4-5-7-11(10)20/h4-9H,1-3H3
InChIKeyQTWYQZISKYMJFZ-UHFFFAOYSA-N
XLogP3.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole?
The IUPAC name of 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole (CID 80951246) is 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole.
What is the SMILES notation for 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole?
The canonical SMILES for 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole is CC(C)(C)c1nc(Cl)cc(-n2cnc3ccccc32)n1.
What is the InChIKey of 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole?
The InChIKey is QTWYQZISKYMJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c1-15(2,3)14-18-12(16)8-13(19-14)20-9-17-10-6-4-5-7-11(10)20/h4-9H,1-3H3.
What are the key properties of 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole?
1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole has a molecular weight of 286.77 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole is sourced from PubChem (CID 80951246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).