5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine

C22H25N5O2 — CID 112948751

IUPAC5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1cc2c(cc1OC)CN(c1cnnc(NCc3ccc(C)cc3)n1)CC2
InChIInChI=1S/C22H25N5O2/c1-15-4-6-16(7-5-15)12-23-22-25-21(13-24-26-22)27-9-8-17-10-19(28-2)20(29-3)11-18(17)14-27/h4-7,10-11,13H,8-9,12,14H2,1-3H3,(H,23,25,26)
InChIKeyAPQJTPLDUACJBT-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.37
Rot. Bonds6

About 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 112948751) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID112948751
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1cc2c(cc1OC)CN(c1cnnc(NCc3ccc(C)cc3)n1)CC2
InChIInChI=1S/C22H25N5O2/c1-15-4-6-16(7-5-15)12-23-22-25-21(13-24-26-22)27-9-8-17-10-19(28-2)20(29-3)11-18(17)14-27/h4-7,10-11,13H,8-9,12,14H2,1-3H3,(H,23,25,26)
InChIKeyAPQJTPLDUACJBT-UHFFFAOYSA-N
XLogP3.37
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine with MolForge

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Related Compounds

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112949741
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112951171
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558
N-cyclohexyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112942438
5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112956396
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 112958841
N-[(4-chlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112950606
N-[(4-methoxyphenyl)methyl]-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112951191
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112860750
N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine
CID 112924589
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-2-amine
CID 112911568
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-prop-2-enylpyrimidin-2-amine
CID 112907954

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine (CID 112948751) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine is COc1cc2c(cc1OC)CN(c1cnnc(NCc3ccc(C)cc3)n1)CC2.
What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is APQJTPLDUACJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-4-6-16(7-5-15)12-23-22-25-21(13-24-26-22)27-9-8-17-10-19(28-2)20(29-3)11-18(17)14-27/h4-7,10-11,13H,8-9,12,14H2,1-3H3,(H,23,25,26).
What are the key properties of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine?
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 391.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112948751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).