5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C23H21IN8 — CID 53239428

IUPAC5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cc(I)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21IN8/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)
InChIKeyOYPSCXZEKYFOIY-UHFFFAOYSA-N
MW536.38 g/mol
LogP4.68
Rot. Bonds3

About 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 53239428) has the molecular formula C23H21IN8 and a molecular weight of 536.38 g/mol. Its IUPAC name is 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID53239428
Molecular FormulaC23H21IN8
Molecular Weight536.38 g/mol
Exact Mass536.09
IUPAC Name5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cc(I)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21IN8/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)
InChIKeyOYPSCXZEKYFOIY-UHFFFAOYSA-N
XLogP4.68
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 53239428) is 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is CC(C)(C)n1c(-c2cc(I)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is OYPSCXZEKYFOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN8/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-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 536.38 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-tert-butyl-2-[5-iodo-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 53239428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).