ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate

C24H30N6O5 — CID 46109313

IUPACethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)N1CCN(c2c(-c3ccc(OC)c(OC)c3)cnc3ncnn23)CC1
InChIInChI=1S/C24H30N6O5/c1-4-35-22(32)7-5-6-21(31)28-10-12-29(13-11-28)23-18(15-25-24-26-16-27-30(23)24)17-8-9-19(33-2)20(14-17)34-3/h8-9,14-16H,4-7,10-13H2,1-3H3
InChIKeyILDLRQSRTNWNRF-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.19
Rot. Bonds9

About ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate

ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 46109313) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate
PubChem CID46109313
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Nameethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)N1CCN(c2c(-c3ccc(OC)c(OC)c3)cnc3ncnn23)CC1
InChIInChI=1S/C24H30N6O5/c1-4-35-22(32)7-5-6-21(31)28-10-12-29(13-11-28)23-18(15-25-24-26-16-27-30(23)24)17-8-9-19(33-2)20(14-17)34-3/h8-9,14-16H,4-7,10-13H2,1-3H3
InChIKeyILDLRQSRTNWNRF-UHFFFAOYSA-N
XLogP2.19
TPSA111.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
CID 46098521
6-(3,4-dimethoxyphenyl)-7-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098567
6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098556
ethyl 1-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 46097541
6-(3,4-dimethoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097536
7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098616
ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098257
ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098226
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate
CID 139945105
(4-ethylphenyl)-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 92772755
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate (CID 46109313) is ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate is CCOC(=O)CCCC(=O)N1CCN(c2c(-c3ccc(OC)c(OC)c3)cnc3ncnn23)CC1.
What is the InChIKey of ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is ILDLRQSRTNWNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-4-35-22(32)7-5-6-21(31)28-10-12-29(13-11-28)23-18(15-25-24-26-16-27-30(23)24)17-8-9-19(33-2)20(14-17)34-3/h8-9,14-16H,4-7,10-13H2,1-3H3.
What are the key properties of ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate?
ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 482.54 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 46109313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).