2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

C25H27N7O — CID 136952675

IUPAC2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(N2C=C3N=C(C4CN(Cc5nc6ccccc6[nH]5)CC4C)NC(=O)N3C2)cc1
InChIInChI=1S/C25H27N7O/c1-16-7-9-18(10-8-16)31-14-23-28-24(29-25(33)32(23)15-31)19-12-30(11-17(19)2)13-22-26-20-5-3-4-6-21(20)27-22/h3-10,14,17,19H,11-13,15H2,1-2H3,(H,26,27)(H,28,29,33)
InChIKeyUKGWGMJAYJKCCS-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.64
Rot. Bonds4

About 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136952675) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID136952675
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(N2C=C3N=C(C4CN(Cc5nc6ccccc6[nH]5)CC4C)NC(=O)N3C2)cc1
InChIInChI=1S/C25H27N7O/c1-16-7-9-18(10-8-16)31-14-23-28-24(29-25(33)32(23)15-31)19-12-30(11-17(19)2)13-22-26-20-5-3-4-6-21(20)27-22/h3-10,14,17,19H,11-13,15H2,1-2H3,(H,26,27)(H,28,29,33)
InChIKeyUKGWGMJAYJKCCS-UHFFFAOYSA-N
XLogP3.64
TPSA79.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
CID 136598951
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126892606
2-[[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126891986
2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392748
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11738728
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
[4-(1H-benzimidazol-2-ylmethyl)-6-methylmorpholin-2-yl]methanol
CID 102935708
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-propylaniline
CID 71494889
2-[(3-methylidenepiperidin-1-yl)methyl]-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (CID 136952675) is 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is Cc1ccc(N2C=C3N=C(C4CN(Cc5nc6ccccc6[nH]5)CC4C)NC(=O)N3C2)cc1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is UKGWGMJAYJKCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-16-7-9-18(10-8-16)31-14-23-28-24(29-25(33)32(23)15-31)19-12-30(11-17(19)2)13-22-26-20-5-3-4-6-21(20)27-22/h3-10,14,17,19H,11-13,15H2,1-2H3,(H,26,27)(H,28,29,33).
What are the key properties of 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 441.54 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-7-(4-methylphenyl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136952675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).