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

C27H21F2N5O2 — CID 53048677

IUPAC2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide
SMILESCc1c(CC(=O)Nc2ccc(F)c(F)c2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
InChIInChI=1S/C27H21F2N5O2/c1-17-21(15-24(35)30-20-12-13-22(28)23(29)14-20)26(36)34-27(33(17)16-18-8-4-2-5-9-18)31-25(32-34)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,30,35)
InChIKeyMOMIUBSAHZIQEV-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.37
Rot. Bonds6

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

2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide (PubChem CID 53048677) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide
PubChem CID53048677
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide
SMILESCc1c(CC(=O)Nc2ccc(F)c(F)c2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
InChIInChI=1S/C27H21F2N5O2/c1-17-21(15-24(35)30-20-12-13-22(28)23(29)14-20)26(36)34-27(33(17)16-18-8-4-2-5-9-18)31-25(32-34)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,30,35)
InChIKeyMOMIUBSAHZIQEV-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-(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
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-cyclopropylacetamide
CID 53048673
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-(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-[(2S)-butan-2-yl]acetamide
CID 95062302
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
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-(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
N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50753071
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-chlorophenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50752961

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 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) is 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide is Cc1c(CC(=O)Nc2ccc(F)c(F)c2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide?
The InChIKey is MOMIUBSAHZIQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c1-17-21(15-24(35)30-20-12-13-22(28)23(29)14-20)26(36)34-27(33(17)16-18-8-4-2-5-9-18)31-25(32-34)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,30,35).
What are the key properties of 2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide?
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-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-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 53048677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).