methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate

C20H21N5O4 — CID 23536188

IUPACmethyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2ncnc(Nc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-25(15-8-5-13(6-9-15)18(26)29-4)20-22-12-21-19(24-20)23-14-7-10-16(27-2)17(11-14)28-3/h5-12H,1-4H3,(H,21,22,23,24)
InChIKeySGSZVUJBSVWODU-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.19
Rot. Bonds7

About methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate

methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate (PubChem CID 23536188) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate
PubChem CID23536188
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Namemethyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2ncnc(Nc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-25(15-8-5-13(6-9-15)18(26)29-4)20-22-12-21-19(24-20)23-14-7-10-16(27-2)17(11-14)28-3/h5-12H,1-4H3,(H,21,22,23,24)
InChIKeySGSZVUJBSVWODU-UHFFFAOYSA-N
XLogP3.19
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate with MolForge

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Related Compounds

2-N-(4-methoxyphenyl)-2-N-methyl-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536634
4-N-(3,4-dimethoxyphenyl)-2-N-methyl-2-N-(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 23536418
2-methyl-5-[[4-(3,4,5-trimethoxy-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23535781
2-N-(4-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-(3-phenylprop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 74060481
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
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
2-N-(3,4-dimethoxyphenyl)-4-N-(3-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536406
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate?
The IUPAC name of methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate (CID 23536188) is methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate?
The canonical SMILES for methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate is COC(=O)c1ccc(N(C)c2ncnc(Nc3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate?
The InChIKey is SGSZVUJBSVWODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-25(15-8-5-13(6-9-15)18(26)29-4)20-22-12-21-19(24-20)23-14-7-10-16(27-2)17(11-14)28-3/h5-12H,1-4H3,(H,21,22,23,24).
What are the key properties of methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate?
methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate is sourced from PubChem (CID 23536188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).