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

C23H22N8 — CID 58541881

IUPAC5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-c2ncn[nH]2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H22N8/c1-23(2,3)31-19-9-8-14(15-11-25-22(24)26-12-15)10-18(19)29-21(31)17-7-5-4-6-16(17)20-27-13-28-30-20/h4-13H,1-3H3,(H2,24,25,26)(H,27,28,30)
InChIKeyHLRTZFKPNLDBTG-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.28
Rot. Bonds3

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

5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 58541881) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID58541881
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-c2ncn[nH]2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H22N8/c1-23(2,3)31-19-9-8-14(15-11-25-22(24)26-12-15)10-18(19)29-21(31)17-7-5-4-6-16(17)20-27-13-28-30-20/h4-13H,1-3H3,(H2,24,25,26)(H,27,28,30)
InChIKeyHLRTZFKPNLDBTG-UHFFFAOYSA-N
XLogP4.28
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.28
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-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 58541881) is 5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is CC(C)(C)n1c(-c2ccccc2-c2ncn[nH]2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is HLRTZFKPNLDBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8/c1-23(2,3)31-19-9-8-14(15-11-25-22(24)26-12-15)10-18(19)29-21(31)17-7-5-4-6-16(17)20-27-13-28-30-20/h4-13H,1-3H3,(H2,24,25,26)(H,27,28,30).
What are the key properties of 5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 410.49 g/mol, XLogP of 4.28, 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-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58541881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).