N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

C27H31N7O4 — CID 95921751

IUPACN-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3nc(N4CCN(c5cccc(C)c5C)CC4)ccn3c2=O)c(OC)c1
InChIInChI=1S/C27H31N7O4/c1-18-6-5-7-22(19(18)2)31-12-14-32(15-13-31)24-10-11-33-26(29-24)30-34(27(33)36)17-25(35)28-21-9-8-20(37-3)16-23(21)38-4/h5-11,16H,12-15,17H2,1-4H3,(H,28,35)
InChIKeyUTSTWFGJHCAKBW-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.49
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (PubChem CID 95921751) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
PubChem CID95921751
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3nc(N4CCN(c5cccc(C)c5C)CC4)ccn3c2=O)c(OC)c1
InChIInChI=1S/C27H31N7O4/c1-18-6-5-7-22(19(18)2)31-12-14-32(15-13-31)24-10-11-33-26(29-24)30-34(27(33)36)17-25(35)28-21-9-8-20(37-3)16-23(21)38-4/h5-11,16H,12-15,17H2,1-4H3,(H,28,35)
InChIKeyUTSTWFGJHCAKBW-UHFFFAOYSA-N
XLogP2.49
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]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-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 53201380
N-(2-methoxy-5-methylphenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323344
2-(2,4-dimethoxyanilino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004267
2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95921785
N-(2,4-dimethoxyphenyl)-2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020224
methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
CID 53201445
N-(3-fluoro-4-methoxyphenyl)-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201454
N-(3-chloro-4-methoxyphenyl)-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201453
2-[7-(2-ethylpiperidin-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 110278280
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 53201385
N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (CID 95921751) is N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is COc1ccc(NC(=O)Cn2nc3nc(N4CCN(c5cccc(C)c5C)CC4)ccn3c2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The InChIKey is UTSTWFGJHCAKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-18-6-5-7-22(19(18)2)31-12-14-32(15-13-31)24-10-11-33-26(29-24)30-34(27(33)36)17-25(35)28-21-9-8-20(37-3)16-23(21)38-4/h5-11,16H,12-15,17H2,1-4H3,(H,28,35).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide has a molecular weight of 517.59 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 95921751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).