N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine

C19H20N6O — CID 134107785

IUPACN-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine
SMILESONc1nc(NCc2ccccc2)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H20N6O/c26-24-18-21-17(20-12-14-6-2-1-3-7-14)22-19(23-18)25-11-10-15-8-4-5-9-16(15)13-25/h1-9,26H,10-13H2,(H2,20,21,22,23,24)
InChIKeyWERGPZHLZCNMII-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.85
Rot. Bonds5

About N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine

N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine (PubChem CID 134107785) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine
PubChem CID134107785
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC NameN-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine
SMILESONc1nc(NCc2ccccc2)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H20N6O/c26-24-18-21-17(20-12-14-6-2-1-3-7-14)22-19(23-18)25-11-10-15-8-4-5-9-16(15)13-25/h1-9,26H,10-13H2,(H2,20,21,22,23,24)
InChIKeyWERGPZHLZCNMII-UHFFFAOYSA-N
XLogP2.85
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine?
The IUPAC name of N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine (CID 134107785) is N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine.
What is the SMILES notation for N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine?
The canonical SMILES for N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine is ONc1nc(NCc2ccccc2)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine?
The InChIKey is WERGPZHLZCNMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-24-18-21-17(20-12-14-6-2-1-3-7-14)22-19(23-18)25-11-10-15-8-4-5-9-16(15)13-25/h1-9,26H,10-13H2,(H2,20,21,22,23,24).
What are the key properties of N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine?
N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine has a molecular weight of 348.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]hydroxylamine is sourced from PubChem (CID 134107785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).