6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C20H22N6O — CID 1090229

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H22N6O/c1-27-17-8-6-16(7-9-17)22-20-24-18(23-19(21)25-20)13-26-11-10-14-4-2-3-5-15(14)12-26/h2-9H,10-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyCAEQVIGLPQWWJI-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.76
Rot. Bonds5

About 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 1090229) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID1090229
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H22N6O/c1-27-17-8-6-16(7-9-17)22-20-24-18(23-19(21)25-20)13-26-11-10-14-4-2-3-5-15(14)12-26/h2-9H,10-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyCAEQVIGLPQWWJI-UHFFFAOYSA-N
XLogP2.76
TPSA89.19 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 ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 1090229) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N)nc(CN3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CAEQVIGLPQWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-27-17-8-6-16(7-9-17)22-20-24-18(23-19(21)25-20)13-26-11-10-14-4-2-3-5-15(14)12-26/h2-9H,10-13H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 362.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1090229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).