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

C28H20N8O — CID 155540877

IUPAC4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(O)cc2)nc2nc3ccccc3n12
InChIInChI=1S/C28H20N8O/c1-18-26(27(34-17-29-16-30-34)36(33-18)20-7-3-2-4-8-20)25-15-23(19-11-13-21(37)14-12-19)32-28-31-22-9-5-6-10-24(22)35(25)28/h2-17,37H,1H3
InChIKeyCRYTULJQQCSUII-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.00
Rot. Bonds4

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

4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol (PubChem CID 155540877) has the molecular formula C28H20N8O and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol
PubChem CID155540877
Molecular FormulaC28H20N8O
Molecular Weight484.52 g/mol
Exact Mass484.18
IUPAC Name4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(O)cc2)nc2nc3ccccc3n12
InChIInChI=1S/C28H20N8O/c1-18-26(27(34-17-29-16-30-34)36(33-18)20-7-3-2-4-8-20)25-15-23(19-11-13-21(37)14-12-19)32-28-31-22-9-5-6-10-24(22)35(25)28/h2-17,37H,1H3
InChIKeyCRYTULJQQCSUII-UHFFFAOYSA-N
XLogP5.00
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol?
The IUPAC name of 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol (CID 155540877) is 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol.
What is the SMILES notation for 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol?
The canonical SMILES for 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol is Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(O)cc2)nc2nc3ccccc3n12.
What is the InChIKey of 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol?
The InChIKey is CRYTULJQQCSUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O/c1-18-26(27(34-17-29-16-30-34)36(33-18)20-7-3-2-4-8-20)25-15-23(19-11-13-21(37)14-12-19)32-28-31-22-9-5-6-10-24(22)35(25)28/h2-17,37H,1H3.
What are the key properties of 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol?
4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol has a molecular weight of 484.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazol-2-yl]phenol is sourced from PubChem (CID 155540877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).