methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate

C21H23ClN6O3 — CID 43070843

IUPACmethyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C21H23ClN6O3/c1-13-12-14(2)28-21(23-13)24-18(25-28)19(29)27-10-8-26(9-11-27)17(20(30)31-3)15-4-6-16(22)7-5-15/h4-7,12,17H,8-11H2,1-3H3
InChIKeyNYPSZVNVVGRDGO-UHFFFAOYSA-N
MW442.91 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate (PubChem CID 43070843) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate
PubChem CID43070843
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C21H23ClN6O3/c1-13-12-14(2)28-21(23-13)24-18(25-28)19(29)27-10-8-26(9-11-27)17(20(30)31-3)15-4-6-16(22)7-5-15/h4-7,12,17H,8-11H2,1-3H3
InChIKeyNYPSZVNVVGRDGO-UHFFFAOYSA-N
XLogP2.07
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate with MolForge

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Related Compounds

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 31281697
[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 31188652
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063817
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 110885459
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
CID 46604586
methyl 2-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetate
CID 46472890
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459441
methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate
CID 60509563
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 31328201
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate (CID 43070843) is methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate?
The InChIKey is NYPSZVNVVGRDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-13-12-14(2)28-21(23-13)24-18(25-28)19(29)27-10-8-26(9-11-27)17(20(30)31-3)15-4-6-16(22)7-5-15/h4-7,12,17H,8-11H2,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate has a molecular weight of 442.91 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 43070843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).