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

C27H21F2N5O2 — CID 50753878

IUPAC2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)n2nc(-c3ccccc3)nc2n1CC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C27H21F2N5O2/c1-17-21(14-18-8-4-2-5-9-18)26(36)34-27(31-25(32-34)19-10-6-3-7-11-19)33(17)16-24(35)30-23-15-20(28)12-13-22(23)29/h2-13,15H,14,16H2,1H3,(H,30,35)
InChIKeyZQCLQPJFDURKPL-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.37
Rot. Bonds6

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

2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)acetamide (PubChem CID 50753878) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 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-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)acetamide
PubChem CID50753878
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)n2nc(-c3ccccc3)nc2n1CC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C27H21F2N5O2/c1-17-21(14-18-8-4-2-5-9-18)26(36)34-27(31-25(32-34)19-10-6-3-7-11-19)33(17)16-24(35)30-23-15-20(28)12-13-22(23)29/h2-13,15H,14,16H2,1H3,(H,30,35)
InChIKeyZQCLQPJFDURKPL-UHFFFAOYSA-N
XLogP4.37
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3-methoxypropyl)acetamide
CID 50754044
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
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
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
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
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-[(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
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methylphenyl)acetamide
CID 53048564
N-(2,5-difluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
CID 46860787
N-(2-ethoxyphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 53048607

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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide (CID 50753878) is 2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)acetamide is Cc1c(Cc2ccccc2)c(=O)n2nc(-c3ccccc3)nc2n1CC(=O)Nc1cc(F)ccc1F.
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-(2,5-difluorophenyl)acetamide?
The InChIKey is ZQCLQPJFDURKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c1-17-21(14-18-8-4-2-5-9-18)26(36)34-27(31-25(32-34)19-10-6-3-7-11-19)33(17)16-24(35)30-23-15-20(28)12-13-22(23)29/h2-13,15H,14,16H2,1H3,(H,30,35).
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-(2,5-difluorophenyl)acetamide?
2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)acetamide has a molecular weight of 485.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 50753878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).