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

C20H21ClN6 — CID 1286476

IUPAC2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C20H21ClN6/c1-13-16(21)7-4-8-17(13)23-20-25-18(24-19(22)26-20)12-27-10-9-14-5-2-3-6-15(14)11-27/h2-8H,9-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyXVHXOCAAWQSDMK-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.72
Rot. Bonds4

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

2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 1286476) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID1286476
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C20H21ClN6/c1-13-16(21)7-4-8-17(13)23-20-25-18(24-19(22)26-20)12-27-10-9-14-5-2-3-6-15(14)11-27/h2-8H,9-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyXVHXOCAAWQSDMK-UHFFFAOYSA-N
XLogP3.72
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-phenyl-1,3,5-triazine-2,4-diamine
CID 939226
4-[(4-benzyl-1-piperazinyl)methyl]-6-(3,4-dihydro-1(2H)-quinolinyl)-1,3,5-triazin-2-amine
CID 1853629
2-(2-Chlorophenyl)-4-piperazin-1-ylquinazoline
CID 3232608
N2-(3,4-Dimethylphenyl)-6-((4-(p-tolyl)piperazin-1-yl)methyl)-1,3,5-triazine-2,4-diamine
CID 122473367
4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-phenyl-1-piperazinyl)methyl]-1,3,5-triazin-2-amine
CID 667032
4-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}-6-(3,4-dihydro-1(2H)-quinolinyl)-1,3,5-triazin-2-amine
CID 1500645
6-[(4-benzylpiperazin-1-yl)methyl]-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 1939105
6-[[(2-chlorophenyl)methyl-methylamino]methyl]-N2-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2443410
6-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 751845
6-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine
CID 940673
2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 666749
N-(2,3-dimethylphenyl)-6-[(4-methyl-1-piperidinyl)methyl]-1,3,5-triazine-2,4-diamine
CID 893547

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine (CID 1286476) is 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine is Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1.
What is the InChIKey of 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XVHXOCAAWQSDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c1-13-16(21)7-4-8-17(13)23-20-25-18(24-19(22)26-20)12-27-10-9-14-5-2-3-6-15(14)11-27/h2-8H,9-12H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 380.88 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1286476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).