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

C29H33N5O3 — CID 178132279

IUPAC2-[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
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(CC5CCC(CO)CC5)cc4)nc23)cc1
InChIInChI=1S/C29H33N5O3/c1-19-3-13-25(14-4-19)30-26(36)17-33-20(2)15-27(37)34-29(33)31-28(32-34)24-11-9-22(10-12-24)16-21-5-7-23(18-35)8-6-21/h3-4,9-15,21,23,35H,5-8,16-18H2,1-2H3,(H,30,36)
InChIKeyDGTCGNCCLPWHLK-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.15
Rot. Bonds7

About 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

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 (PubChem CID 178132279) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178132279
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name2-[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
SMILESCc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(CC5CCC(CO)CC5)cc4)nc23)cc1
InChIInChI=1S/C29H33N5O3/c1-19-3-13-25(14-4-19)30-26(36)17-33-20(2)15-27(37)34-29(33)31-28(32-34)24-11-9-22(10-12-24)16-21-5-7-23(18-35)8-6-21/h3-4,9-15,21,23,35H,5-8,16-18H2,1-2H3,(H,30,36)
InChIKeyDGTCGNCCLPWHLK-UHFFFAOYSA-N
XLogP4.15
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-[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-[[(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-[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
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-(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-(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-[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-[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-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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(-c4ccc(CC5CCC(CO)CC5)cc4)nc23)cc1.
What is the InChIKey of 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?
The InChIKey is DGTCGNCCLPWHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-19-3-13-25(14-4-19)30-26(36)17-33-20(2)15-27(37)34-29(33)31-28(32-34)24-11-9-22(10-12-24)16-21-5-7-23(18-35)8-6-21/h3-4,9-15,21,23,35H,5-8,16-18H2,1-2H3,(H,30,36).
What are the key properties of 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?
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 has a molecular weight of 499.62 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178132279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).