5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C24H24N8 — CID 58541923

IUPAC5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n[nH]1
InChIInChI=1S/C24H24N8/c1-14-28-21(31-30-14)17-7-5-6-8-18(17)22-29-19-11-15(16-12-26-23(25)27-13-16)9-10-20(19)32(22)24(2,3)4/h5-13H,1-4H3,(H2,25,26,27)(H,28,30,31)
InChIKeyBOSRWHXMPVSPQH-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.59
Rot. Bonds3

About 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 58541923) has the molecular formula C24H24N8 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID58541923
Molecular FormulaC24H24N8
Molecular Weight424.51 g/mol
Exact Mass424.21
IUPAC Name5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n[nH]1
InChIInChI=1S/C24H24N8/c1-14-28-21(31-30-14)17-7-5-6-8-18(17)22-29-19-11-15(16-12-26-23(25)27-13-16)9-10-20(19)32(22)24(2,3)4/h5-13H,1-4H3,(H2,25,26,27)(H,28,30,31)
InChIKeyBOSRWHXMPVSPQH-UHFFFAOYSA-N
XLogP4.59
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 58541923) is 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is Cc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n[nH]1.
What is the InChIKey of 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is BOSRWHXMPVSPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8/c1-14-28-21(31-30-14)17-7-5-6-8-18(17)22-29-19-11-15(16-12-26-23(25)27-13-16)9-10-20(19)32(22)24(2,3)4/h5-13H,1-4H3,(H2,25,26,27)(H,28,30,31).
What are the key properties of 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 424.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58541923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).