6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C21H23N5O — CID 139421404

IUPAC6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(Cc4ccccc4)N32)c1
InChIInChI=1S/C21H23N5O/c1-14-9-10-15(2)18(11-14)23-19-24-21(27)25(3)20-22-13-17(26(19)20)12-16-7-5-4-6-8-16/h4-11,17H,12-13H2,1-3H3,(H,23,24,27)
InChIKeyONBKXHMAXOWOSZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.23
Rot. Bonds3

About 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421404) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421404
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(Cc4ccccc4)N32)c1
InChIInChI=1S/C21H23N5O/c1-14-9-10-15(2)18(11-14)23-19-24-21(27)25(3)20-22-13-17(26(19)20)12-16-7-5-4-6-8-16/h4-11,17H,12-13H2,1-3H3,(H,23,24,27)
InChIKeyONBKXHMAXOWOSZ-UHFFFAOYSA-N
XLogP3.23
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421404) is 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is Cc1ccc(C)c(/N=C2\NC(=O)N(C)C3=NCC(Cc4ccccc4)N32)c1.
What is the InChIKey of 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is ONBKXHMAXOWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14-9-10-15(2)18(11-14)23-19-24-21(27)25(3)20-22-13-17(26(19)20)12-16-7-5-4-6-8-16/h4-11,17H,12-13H2,1-3H3,(H,23,24,27).
What are the key properties of 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 361.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).