methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate

C23H28N6O3 — CID 46091447

IUPACmethyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCN(c2nc3nccc(-c4cccc(C)c4)n3n2)CC1
InChIInChI=1S/C23H28N6O3/c1-17-6-5-7-18(16-17)19-10-11-24-22-25-23(26-29(19)22)28-14-12-27(13-15-28)20(30)8-3-4-9-21(31)32-2/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3
InChIKeyBBQHKWQMVCBDRM-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.48
Rot. Bonds7

About methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate

methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate (PubChem CID 46091447) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
PubChem CID46091447
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Namemethyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCN(c2nc3nccc(-c4cccc(C)c4)n3n2)CC1
InChIInChI=1S/C23H28N6O3/c1-17-6-5-7-18(16-17)19-10-11-24-22-25-23(26-29(19)22)28-14-12-27(13-15-28)20(30)8-3-4-9-21(31)32-2/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3
InChIKeyBBQHKWQMVCBDRM-UHFFFAOYSA-N
XLogP2.48
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092874
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087746
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 46092714
methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
CID 46092716
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092937
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone
CID 46092847

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate (CID 46091447) is methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)N1CCN(c2nc3nccc(-c4cccc(C)c4)n3n2)CC1.
What is the InChIKey of methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate?
The InChIKey is BBQHKWQMVCBDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-17-6-5-7-18(16-17)19-10-11-24-22-25-23(26-29(19)22)28-14-12-27(13-15-28)20(30)8-3-4-9-21(31)32-2/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3.
What are the key properties of methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate?
methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate has a molecular weight of 436.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 46091447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).