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

C26H27N5O3 — CID 178132242

IUPAC2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(C5CCCCO5)cc4)nc23)cc1
InChIInChI=1S/C26H27N5O3/c1-17-6-12-21(13-7-17)27-23(32)16-30-18(2)15-24(33)31-26(30)28-25(29-31)20-10-8-19(9-11-20)22-5-3-4-14-34-22/h6-13,15,22H,3-5,14,16H2,1-2H3,(H,27,32)
InChIKeyAFKAPYQNRVXQQX-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.06
Rot. Bonds5

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

2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 178132242) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID178132242
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(C5CCCCO5)cc4)nc23)cc1
InChIInChI=1S/C26H27N5O3/c1-17-6-12-21(13-7-17)27-23(32)16-30-18(2)15-24(33)31-26(30)28-25(29-31)20-10-8-19(9-11-20)22-5-3-4-14-34-22/h6-13,15,22H,3-5,14,16H2,1-2H3,(H,27,32)
InChIKeyAFKAPYQNRVXQQX-UHFFFAOYSA-N
XLogP4.06
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-(4,5-dihydroxyoxan-2-yl)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132314
2-[5-methyl-2-[4-(oxetan-3-ylmethyl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132213
2-[2-[4-[[4-(hydroxymethyl)cyclohexyl]methyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132279
2-[2-[4-(methanesulfonamido)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132247
2-[2-[4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132256
2-[2-[4-(difluoromethoxy)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132317
2-[2-[4-(cyanomethoxy)phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132369
2-[5-methyl-2-(2-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 50750615
2-[2-[4-[[(2R,4R)-4-hydroxypyrrolidin-2-yl]methyl]phenyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide
CID 178132353
2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 50750710
N-(4-methylphenyl)-2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetamide
CID 50754030
N-(4-ethoxyphenyl)-2-[5-methyl-2-(2-methylphenyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 50750600

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide (CID 178132242) is 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(C5CCCCO5)cc4)nc23)cc1.
What is the InChIKey of 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is AFKAPYQNRVXQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-6-12-21(13-7-17)27-23(32)16-30-18(2)15-24(33)31-26(30)28-25(29-31)20-10-8-19(9-11-20)22-5-3-4-14-34-22/h6-13,15,22H,3-5,14,16H2,1-2H3,(H,27,32).
What are the key properties of 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide?
2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 457.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[4-(oxan-2-yl)phenyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 178132242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).