3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid

C24H22N8O2 — CID 58541967

IUPAC3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESCC(C)(C)n1c(-c2cc(C(=O)O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C24H22N8O2/c1-24(2,3)32-20-7-4-14(16-10-27-23(25)28-11-16)9-18(20)30-21(32)17-8-15(22(33)34)5-6-19(17)31-13-26-12-29-31/h4-13H,1-3H3,(H,33,34)(H2,25,27,28)
InChIKeyBFIZYZMOMUQLRI-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.78
Rot. Bonds4

About 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 58541967) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID58541967
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESCC(C)(C)n1c(-c2cc(C(=O)O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C24H22N8O2/c1-24(2,3)32-20-7-4-14(16-10-27-23(25)28-11-16)9-18(20)30-21(32)17-8-15(22(33)34)5-6-19(17)31-13-26-12-29-31/h4-13H,1-3H3,(H,33,34)(H2,25,27,28)
InChIKeyBFIZYZMOMUQLRI-UHFFFAOYSA-N
XLogP3.78
TPSA137.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid (CID 58541967) is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid is CC(C)(C)n1c(-c2cc(C(=O)O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is BFIZYZMOMUQLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-24(2,3)32-20-7-4-14(16-10-27-23(25)28-11-16)9-18(20)30-21(32)17-8-15(22(33)34)5-6-19(17)31-13-26-12-29-31/h4-13H,1-3H3,(H,33,34)(H2,25,27,28).
What are the key properties of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid?
3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 454.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 58541967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).