2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide

C25H27N5O3 — CID 50754044

IUPAC2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1c(C)c(Cc2ccccc2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C25H27N5O3/c1-18-21(16-19-10-5-3-6-11-19)24(32)30-25(27-23(28-30)20-12-7-4-8-13-20)29(18)17-22(31)26-14-9-15-33-2/h3-8,10-13H,9,14-17H2,1-2H3,(H,26,31)
InChIKeyYGJAKDNZWQFPJP-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.61
Rot. Bonds9

About 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide

2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 50754044) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide
PubChem CID50754044
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1c(C)c(Cc2ccccc2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C25H27N5O3/c1-18-21(16-19-10-5-3-6-11-19)24(32)30-25(27-23(28-30)20-12-7-4-8-13-20)29(18)17-22(31)26-14-9-15-33-2/h3-8,10-13H,9,14-17H2,1-2H3,(H,26,31)
InChIKeyYGJAKDNZWQFPJP-UHFFFAOYSA-N
XLogP2.61
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-[(2S)-butan-2-yl]acetamide
CID 92902789
2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)acetamide
CID 50753878
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
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide
CID 53048657
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
N-(3-methoxypropyl)-2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953643
N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53003490
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-cyclopropylacetamide
CID 53048673
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxypropyl)acetamide
CID 110688767
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
N-(3-methoxypropyl)-2-(7-methyl-4-oxo-2-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 71840046
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide (CID 50754044) is 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1c(C)c(Cc2ccccc2)c(=O)n2nc(-c3ccccc3)nc12.
What is the InChIKey of 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide?
The InChIKey is YGJAKDNZWQFPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-21(16-19-10-5-3-6-11-19)24(32)30-25(27-23(28-30)20-12-7-4-8-13-20)29(18)17-22(31)26-14-9-15-33-2/h3-8,10-13H,9,14-17H2,1-2H3,(H,26,31).
What are the key properties of 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide?
2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 445.52 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 50754044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).