5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline

C21H19N5O — CID 133450471

IUPAC5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CCN(c1cc(-c3ccccc3)nc3ncnn13)C2
InChIInChI=1S/C21H19N5O/c1-27-19-9-5-8-16-13-25(11-10-17(16)19)20-12-18(15-6-3-2-4-7-15)24-21-22-14-23-26(20)21/h2-9,12,14H,10-11,13H2,1H3
InChIKeyQRLKSTWCXFDBNB-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.36
Rot. Bonds3

About 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline

5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133450471) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID133450471
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CCN(c1cc(-c3ccccc3)nc3ncnn13)C2
InChIInChI=1S/C21H19N5O/c1-27-19-9-5-8-16-13-25(11-10-17(16)19)20-12-18(15-6-3-2-4-7-15)24-21-22-14-23-26(20)21/h2-9,12,14H,10-11,13H2,1H3
InChIKeyQRLKSTWCXFDBNB-UHFFFAOYSA-N
XLogP3.36
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
4,5-dimethyl-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-thiazole
CID 127652721
N-cyclopropyl-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-amine
CID 127616496
7-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-oxa-7-azaspiro[3.5]nonane
CID 138992021
N-(2,4-dimethoxyphenyl)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
CID 3227303
4'-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)spiro[1,2-dihydroindene-3,2'-morpholine]
CID 133413447
7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92771815
1-(cyclopentylmethyl)-4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 133390857
5-phenyl-7-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75369292
2-ethyl-4-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 133272950
5-(4-methoxyphenyl)-7-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094521
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 648498

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline (CID 133450471) is 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline is COc1cccc2c1CCN(c1cc(-c3ccccc3)nc3ncnn13)C2.
What is the InChIKey of 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is QRLKSTWCXFDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-27-19-9-5-8-16-13-25(11-10-17(16)19)20-12-18(15-6-3-2-4-7-15)24-21-22-14-23-26(20)21/h2-9,12,14H,10-11,13H2,1H3.
What are the key properties of 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 357.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133450471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).