4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine

C20H30N6 — CID 133418508

IUPAC4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1nc(NCCCN2CCc3ccccc3C2)nc(N(C)C)n1
InChIInChI=1S/C20H30N6/c1-15(2)18-22-19(24-20(23-18)25(3)4)21-11-7-12-26-13-10-16-8-5-6-9-17(16)14-26/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,21,22,23,24)
InChIKeyMANOFENXSOTMBF-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.92
Rot. Bonds7

About 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine

4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 133418508) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID133418508
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCC(C)c1nc(NCCCN2CCc3ccccc3C2)nc(N(C)C)n1
InChIInChI=1S/C20H30N6/c1-15(2)18-22-19(24-20(23-18)25(3)4)21-11-7-12-26-13-10-16-8-5-6-9-17(16)14-26/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,21,22,23,24)
InChIKeyMANOFENXSOTMBF-UHFFFAOYSA-N
XLogP2.92
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 133418508) is 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine is CC(C)c1nc(NCCCN2CCc3ccccc3C2)nc(N(C)C)n1.
What is the InChIKey of 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is MANOFENXSOTMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-15(2)18-22-19(24-20(23-18)25(3)4)21-11-7-12-26-13-10-16-8-5-6-9-17(16)14-26/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,21,22,23,24).
What are the key properties of 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine?
4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 354.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-N,2-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 133418508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).