4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole

C26H21N9 — CID 162669556

IUPAC4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1C1=CC(c2cc[nH]c2)=NC2Nc3ccccc3N12
InChIInChI=1S/C26H21N9/c1-17-24(25(33-16-28-15-29-33)35(32-17)19-7-3-2-4-8-19)23-13-21(18-11-12-27-14-18)31-26-30-20-9-5-6-10-22(20)34(23)26/h2-16,26-27,30H,1H3
InChIKeyGOTFVFAOWKYOID-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.15
Rot. Bonds4

About 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole

4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 162669556) has the molecular formula C26H21N9 and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole
PubChem CID162669556
Molecular FormulaC26H21N9
Molecular Weight459.52 g/mol
Exact Mass459.19
IUPAC Name4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1C1=CC(c2cc[nH]c2)=NC2Nc3ccccc3N12
InChIInChI=1S/C26H21N9/c1-17-24(25(33-16-28-15-29-33)35(32-17)19-7-3-2-4-8-19)23-13-21(18-11-12-27-14-18)31-26-30-20-9-5-6-10-22(20)34(23)26/h2-16,26-27,30H,1H3
InChIKeyGOTFVFAOWKYOID-UHFFFAOYSA-N
XLogP4.15
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole (CID 162669556) is 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1=CC(c2cc[nH]c2)=NC2Nc3ccccc3N12.
What is the InChIKey of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is GOTFVFAOWKYOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9/c1-17-24(25(33-16-28-15-29-33)35(32-17)19-7-3-2-4-8-19)23-13-21(18-11-12-27-14-18)31-26-30-20-9-5-6-10-22(20)34(23)26/h2-16,26-27,30H,1H3.
What are the key properties of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 459.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 162669556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).