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

C28H19FN8 — CID 155547576

IUPAC2-(4-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(F)cc2)nc2nc3ccccc3n12
InChIInChI=1S/C28H19FN8/c1-18-26(27(35-17-30-16-31-35)37(34-18)21-7-3-2-4-8-21)25-15-23(19-11-13-20(29)14-12-19)33-28-32-22-9-5-6-10-24(22)36(25)28/h2-17H,1H3
InChIKeyQUGVQXZTVMXPOV-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.43
Rot. Bonds4

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

2-(4-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (PubChem CID 155547576) has the molecular formula C28H19FN8 and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-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-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
PubChem CID155547576
Molecular FormulaC28H19FN8
Molecular Weight486.51 g/mol
Exact Mass486.17
IUPAC Name2-(4-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(F)cc2)nc2nc3ccccc3n12
InChIInChI=1S/C28H19FN8/c1-18-26(27(35-17-30-16-31-35)37(34-18)21-7-3-2-4-8-21)25-15-23(19-11-13-20(29)14-12-19)33-28-32-22-9-5-6-10-24(22)36(25)28/h2-17H,1H3
InChIKeyQUGVQXZTVMXPOV-UHFFFAOYSA-N
XLogP5.43
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-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-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (CID 155547576) is 2-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(F)cc2)nc2nc3ccccc3n12.
What is the InChIKey of 2-(4-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
The InChIKey is QUGVQXZTVMXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN8/c1-18-26(27(35-17-30-16-31-35)37(34-18)21-7-3-2-4-8-21)25-15-23(19-11-13-20(29)14-12-19)33-28-32-22-9-5-6-10-24(22)36(25)28/h2-17H,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?
2-(4-fluorophenyl)-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 486.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-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 155547576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).