N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C28H23N7O2 — CID 53048686

IUPACN-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCc1c(CC(=O)Nc2nc3ccccc3[nH]2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
InChIInChI=1S/C28H23N7O2/c1-18-21(16-24(36)31-27-29-22-14-8-9-15-23(22)30-27)26(37)35-28(34(18)17-19-10-4-2-5-11-19)32-25(33-35)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H2,29,30,31,36)
InChIKeyKYDHGTGAEJDKGA-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.97
Rot. Bonds6

About N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 53048686) has the molecular formula C28H23N7O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
PubChem CID53048686
Molecular FormulaC28H23N7O2
Molecular Weight489.54 g/mol
Exact Mass489.19
IUPAC NameN-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCc1c(CC(=O)Nc2nc3ccccc3[nH]2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
InChIInChI=1S/C28H23N7O2/c1-18-21(16-24(36)31-27-29-22-14-8-9-15-23(22)30-27)26(37)35-28(34(18)17-19-10-4-2-5-11-19)32-25(33-35)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H2,29,30,31,36)
InChIKeyKYDHGTGAEJDKGA-UHFFFAOYSA-N
XLogP3.97
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-cyclopropylacetamide
CID 53048673
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide
CID 53048677
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide
CID 95062302
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 53048665
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
4-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53048651
N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 53048606
2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95062292
N-(1H-benzimidazol-2-yl)-2-(3-methylphenyl)acetamide
CID 62873665
3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide
CID 53046304
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyphenyl)acetamide
CID 53048549
3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide
CID 53046296

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 53048686) is N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is Cc1c(CC(=O)Nc2nc3ccccc3[nH]2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The InChIKey is KYDHGTGAEJDKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2/c1-18-21(16-24(36)31-27-29-22-14-8-9-15-23(22)30-27)26(37)35-28(34(18)17-19-10-4-2-5-11-19)32-25(33-35)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H2,29,30,31,36).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 489.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 53048686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).