6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine

C20H22N6O — CID 167858430

IUPAC6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(COc2cccc(CN3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C20H22N6O/c21-19-23-18(24-20(22)25-19)13-27-17-7-3-4-14(10-17)11-26-9-8-15-5-1-2-6-16(15)12-26/h1-7,10H,8-9,11-13H2,(H4,21,22,23,24,25)
InChIKeyAKVUXMLOTBFVEW-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.17
Rot. Bonds5

About 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine

6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 167858430) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID167858430
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(COc2cccc(CN3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C20H22N6O/c21-19-23-18(24-20(22)25-19)13-27-17-7-3-4-14(10-17)11-26-9-8-15-5-1-2-6-16(15)12-26/h1-7,10H,8-9,11-13H2,(H4,21,22,23,24,25)
InChIKeyAKVUXMLOTBFVEW-UHFFFAOYSA-N
XLogP2.17
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 89303739
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
CID 45224061
[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-pyridinyl]hydrazine
CID 62471385
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917863
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
CID 112645902
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-fluorophenyl]methanamine
CID 107878026
6-[[3-(aminomethyl)phenoxy]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 106484983
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
6-[(3-ethoxyphenyl)methyl]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960622
2-benzyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 23298431

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine (CID 167858430) is 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(COc2cccc(CN3CCc4ccccc4C3)c2)n1.
What is the InChIKey of 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is AKVUXMLOTBFVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c21-19-23-18(24-20(22)25-19)13-27-17-7-3-4-14(10-17)11-26-9-8-15-5-1-2-6-16(15)12-26/h1-7,10H,8-9,11-13H2,(H4,21,22,23,24,25).
What are the key properties of 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine?
6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 362.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167858430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).