3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine

C18H18N6 — CID 112952473

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
SMILESc1ccc2c(c1)CCN(c1nncc(NCc3ccncc3)n1)C2
InChIInChI=1S/C18H18N6/c1-2-4-16-13-24(10-7-15(16)3-1)18-22-17(12-21-23-18)20-11-14-5-8-19-9-6-14/h1-6,8-9,12H,7,10-11,13H2,(H,20,22,23)
InChIKeyBDYOKYCOPJISMX-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.44
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine (PubChem CID 112952473) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
PubChem CID112952473
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
SMILESc1ccc2c(c1)CCN(c1nncc(NCc3ccncc3)n1)C2
InChIInChI=1S/C18H18N6/c1-2-4-16-13-24(10-7-15(16)3-1)18-22-17(12-21-23-18)20-11-14-5-8-19-9-6-14/h1-6,8-9,12H,7,10-11,13H2,(H,20,22,23)
InChIKeyBDYOKYCOPJISMX-UHFFFAOYSA-N
XLogP2.44
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine with MolForge

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Related Compounds

N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112953258
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112881416
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)-1,2,4-triazin-5-amine
CID 112953271
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112953282
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
3-(2-ethylpiperidin-1-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine
CID 112952514
N-[(4-chlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112950606
N-benzyl-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112947559
N-(4-bromo-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112953343
N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine
CID 134107785
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112892651

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine (CID 112952473) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine is c1ccc2c(c1)CCN(c1nncc(NCc3ccncc3)n1)C2.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine?
The InChIKey is BDYOKYCOPJISMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-2-4-16-13-24(10-7-15(16)3-1)18-22-17(12-21-23-18)20-11-14-5-8-19-9-6-14/h1-6,8-9,12H,7,10-11,13H2,(H,20,22,23).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine has a molecular weight of 318.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112952473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).