2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole

C29H22N8O — CID 155525023

IUPAC2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
SMILESCOc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C29H22N8O/c1-19-27(28(35-18-30-17-31-35)37(34-19)21-8-4-3-5-9-21)26-16-24(20-12-14-22(38-2)15-13-20)33-29-32-23-10-6-7-11-25(23)36(26)29/h3-18H,1-2H3
InChIKeyRHBZVNNTJIGWAA-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.30
Rot. Bonds5

About 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole

2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (PubChem CID 155525023) has the molecular formula C29H22N8O and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
PubChem CID155525023
Molecular FormulaC29H22N8O
Molecular Weight498.55 g/mol
Exact Mass498.19
IUPAC Name2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
SMILESCOc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C29H22N8O/c1-19-27(28(35-18-30-17-31-35)37(34-19)21-8-4-3-5-9-21)26-16-24(20-12-14-22(38-2)15-13-20)33-29-32-23-10-6-7-11-25(23)36(26)29/h3-18H,1-2H3
InChIKeyRHBZVNNTJIGWAA-UHFFFAOYSA-N
XLogP5.30
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (CID 155525023) is 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole is COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
The InChIKey is RHBZVNNTJIGWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O/c1-19-27(28(35-18-30-17-31-35)37(34-19)21-8-4-3-5-9-21)26-16-24(20-12-14-22(38-2)15-13-20)33-29-32-23-10-6-7-11-25(23)36(26)29/h3-18H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole has a molecular weight of 498.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 155525023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).