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

C20H22N6 — CID 940673

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H22N6/c1-14-6-8-17(9-7-14)22-20-24-18(23-19(21)25-20)13-26-11-10-15-4-2-3-5-16(15)12-26/h2-9H,10-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyAQDSFMDNNDYZQZ-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.06
Rot. Bonds4

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

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 940673) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID940673
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H22N6/c1-14-6-8-17(9-7-14)22-20-24-18(23-19(21)25-20)13-26-11-10-15-4-2-3-5-16(15)12-26/h2-9H,10-13H2,1H3,(H3,21,22,23,24,25)
InChIKeyAQDSFMDNNDYZQZ-UHFFFAOYSA-N
XLogP3.06
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 940673) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AQDSFMDNNDYZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-14-6-8-17(9-7-14)22-20-24-18(23-19(21)25-20)13-26-11-10-15-4-2-3-5-16(15)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-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 346.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 940673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).