5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine

C23H21BrN8 — CID 58541895

IUPAC5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cc(Br)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21BrN8/c1-23(2,3)32-20-6-4-14(15-10-27-22(25)28-11-15)8-18(20)30-21(32)17-9-16(24)5-7-19(17)31-13-26-12-29-31/h4-13H,1-3H3,(H2,25,27,28)
InChIKeySPJUQMQMYYNLBV-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.84
Rot. Bonds3

About 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine

5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 58541895) has the molecular formula C23H21BrN8 and a molecular weight of 489.38 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
PubChem CID58541895
Molecular FormulaC23H21BrN8
Molecular Weight489.38 g/mol
Exact Mass488.11
IUPAC Name5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cc(Br)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21BrN8/c1-23(2,3)32-20-6-4-14(15-10-27-22(25)28-11-15)8-18(20)30-21(32)17-9-16(24)5-7-19(17)31-13-26-12-29-31/h4-13H,1-3H3,(H2,25,27,28)
InChIKeySPJUQMQMYYNLBV-UHFFFAOYSA-N
XLogP4.84
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine (CID 58541895) is 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine is CC(C)(C)n1c(-c2cc(Br)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is SPJUQMQMYYNLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN8/c1-23(2,3)32-20-6-4-14(15-10-27-22(25)28-11-15)8-18(20)30-21(32)17-9-16(24)5-7-19(17)31-13-26-12-29-31/h4-13H,1-3H3,(H2,25,27,28).
What are the key properties of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 489.38 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58541895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).