4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine

C13H14ClN5 — CID 28688828

IUPAC4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(CCl)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C13H14ClN5/c14-7-11-16-12(15)18-13(17-11)19-6-5-9-3-1-2-4-10(9)8-19/h1-4H,5-8H2,(H2,15,16,17,18)
InChIKeyLEOMOUSLJLOACX-UHFFFAOYSA-N
MW275.74 g/mol
LogP1.76
Rot. Bonds2

About 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine

4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine (PubChem CID 28688828) has the molecular formula C13H14ClN5 and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine
PubChem CID28688828
Molecular FormulaC13H14ClN5
Molecular Weight275.74 g/mol
Exact Mass275.09
IUPAC Name4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(CCl)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C13H14ClN5/c14-7-11-16-12(15)18-13(17-11)19-6-5-9-3-1-2-4-10(9)8-19/h1-4H,5-8H2,(H2,15,16,17,18)
InChIKeyLEOMOUSLJLOACX-UHFFFAOYSA-N
XLogP1.76
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-amine
CID 59868746
4-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 1484265
4-methoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3,5-triazin-2-amine
CID 80837205
4-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine
CID 80749587
2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 62859558
2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]-4,6-dimethylthieno[2,3-b]pyridin-3-amine
CID 91972680
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4-diamine
CID 80751354
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]hydrazine
CID 46507574
6-(3,4-dihydro-1H-isoquinolin-2-yl)quinazoline-2,4-diamine
CID 90680235
2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 107373295
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-amine
CID 98468291

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine (CID 28688828) is 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine is Nc1nc(CCl)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine?
The InChIKey is LEOMOUSLJLOACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5/c14-7-11-16-12(15)18-13(17-11)19-6-5-9-3-1-2-4-10(9)8-19/h1-4H,5-8H2,(H2,15,16,17,18).
What are the key properties of 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine?
4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine has a molecular weight of 275.74 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 28688828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).