bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline

C51H52Cl5N17O8 — CID 158113183

IUPACbis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline
SMILESCOc1ccc(N)cc1OC.COc1ccc(Nc2ncnc(Cl)n2)cc1OC.COc1ccc(Nc2ncnc(Cl)n2)cc1OC.COc1ccc(Nc2ncnc(N(C)c3cccc(Cl)c3)n2)cc1OC.Clc1ncnc(Cl)n1
InChIInChI=1S/C18H18ClN5O2.2C11H11ClN4O2.C8H11NO2.C3HCl2N3/c1-24(14-6-4-5-12(19)9-14)18-21-11-20-17(23-18)22-13-7-8-15(25-2)16(10-13)26-3;2*1-17-8-4-3-7(5-9(8)18-2)15-11-14-6-13-10(12)16-11;1-10-7-4-3-6(9)5-8(7)11-2;4-2-6-1-7-3(5)8-2/h4-11H,1-3H3,(H,20,21,22,23);2*3-6H,1-2H3,(H,13,14,15,16);3-5H,9H2,1-2H3;1H
InChIKeyFQRLDDLGYMVKOS-UHFFFAOYSA-N
MW1208.35 g/mol
LogP11.09
Rot. Bonds16

About bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline

bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline (PubChem CID 158113183) has the molecular formula C51H52Cl5N17O8 and a molecular weight of 1208.35 g/mol. Its IUPAC name is bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline.

Molecular Properties

Compound Namebis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline
PubChem CID158113183
Molecular FormulaC51H52Cl5N17O8
Molecular Weight1208.35 g/mol
Exact Mass1205.26
IUPAC Namebis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline
SMILESCOc1ccc(N)cc1OC.COc1ccc(Nc2ncnc(Cl)n2)cc1OC.COc1ccc(Nc2ncnc(Cl)n2)cc1OC.COc1ccc(Nc2ncnc(N(C)c3cccc(Cl)c3)n2)cc1OC.Clc1ncnc(Cl)n1
InChIInChI=1S/C18H18ClN5O2.2C11H11ClN4O2.C8H11NO2.C3HCl2N3/c1-24(14-6-4-5-12(19)9-14)18-21-11-20-17(23-18)22-13-7-8-15(25-2)16(10-13)26-3;2*1-17-8-4-3-7(5-9(8)18-2)15-11-14-6-13-10(12)16-11;1-10-7-4-3-6(9)5-8(7)11-2;4-2-6-1-7-3(5)8-2/h4-11H,1-3H3,(H,20,21,22,23);2*3-6H,1-2H3,(H,13,14,15,16);3-5H,9H2,1-2H3;1H
InChIKeyFQRLDDLGYMVKOS-UHFFFAOYSA-N
XLogP11.09
TPSA293.87 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.35
LogP ≤ 511.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline with MolForge

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Related Compounds

2-N-(3-chlorophenyl)-4-N-(3-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 23536489
2-N-(3-chlorophenyl)-2-N-methyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 23536510
4-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23536028
N-[3-[[4-(3-chloro-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
CID 91449820
methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate
CID 23536188
2-N-(4-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-(3-phenylprop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 74060481
4-N-(3,4-dimethoxyphenyl)-2-N-methyl-2-N-(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 23536418
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
4-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23535998
4-chloro-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 22028121
2-N-(4-methoxyphenyl)-2-N-methyl-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536634
2-N-(3,4-dimethoxyphenyl)-4-N-(3-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536406

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline?
The IUPAC name of bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline (CID 158113183) is bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline.
What is the SMILES notation for bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline?
The canonical SMILES for bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline is COc1ccc(N)cc1OC.COc1ccc(Nc2ncnc(Cl)n2)cc1OC.COc1ccc(Nc2ncnc(Cl)n2)cc1OC.COc1ccc(Nc2ncnc(N(C)c3cccc(Cl)c3)n2)cc1OC.Clc1ncnc(Cl)n1.
What is the InChIKey of bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline?
The InChIKey is FQRLDDLGYMVKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2.2C11H11ClN4O2.C8H11NO2.C3HCl2N3/c1-24(14-6-4-5-12(19)9-14)18-21-11-20-17(23-18)22-13-7-8-15(25-2)16(10-13)26-3;2*1-17-8-4-3-7(5-9(8)18-2)15-11-14-6-13-10(12)16-11;1-10-7-4-3-6(9)5-8(7)11-2;4-2-6-1-7-3(5)8-2/h4-11H,1-3H3,(H,20,21,22,23);2*3-6H,1-2H3,(H,13,14,15,16);3-5H,9H2,1-2H3;1H.
What are the key properties of bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline?
bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline has a molecular weight of 1208.35 g/mol, XLogP of 11.09, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-N-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine);2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine;2,4-dichloro-1,3,5-triazine;3,4-dimethoxyaniline is sourced from PubChem (CID 158113183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).