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

C29H22N8 — CID 155511400

IUPAC2-(4-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
SMILESCc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C29H22N8/c1-19-12-14-21(15-13-19)24-16-26(36-25-11-7-6-10-23(25)32-29(36)33-24)27-20(2)34-37(22-8-4-3-5-9-22)28(27)35-18-30-17-31-35/h3-18H,1-2H3
InChIKeyRBPDURWBNADJMI-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.60
Rot. Bonds4

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

2-(4-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (PubChem CID 155511400) has the molecular formula C29H22N8 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-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-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
PubChem CID155511400
Molecular FormulaC29H22N8
Molecular Weight482.55 g/mol
Exact Mass482.20
IUPAC Name2-(4-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
SMILESCc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C29H22N8/c1-19-12-14-21(15-13-19)24-16-26(36-25-11-7-6-10-23(25)32-29(36)33-24)27-20(2)34-37(22-8-4-3-5-9-22)28(27)35-18-30-17-31-35/h3-18H,1-2H3
InChIKeyRBPDURWBNADJMI-UHFFFAOYSA-N
XLogP5.60
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-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-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (CID 155511400) is 2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole is Cc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
The InChIKey is RBPDURWBNADJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8/c1-19-12-14-21(15-13-19)24-16-26(36-25-11-7-6-10-23(25)32-29(36)33-24)27-20(2)34-37(22-8-4-3-5-9-22)28(27)35-18-30-17-31-35/h3-18H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
2-(4-methylphenyl)-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 482.55 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-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 155511400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).