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

C20H21N5O4 — CID 112956449

IUPACmethyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(NCc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-27-16-9-4-13(10-17(16)28-2)11-21-20-24-18(12-22-25-20)23-15-7-5-14(6-8-15)19(26)29-3/h4-10,12H,11H2,1-3H3,(H2,21,23,24,25)
InChIKeyNBUVSVQHANEVOQ-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.03
Rot. Bonds8

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

methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112956449) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112956449
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Namemethyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cnnc(NCc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-27-16-9-4-13(10-17(16)28-2)11-21-20-24-18(12-22-25-20)23-15-7-5-14(6-8-15)19(26)29-3/h4-10,12H,11H2,1-3H3,(H2,21,23,24,25)
InChIKeyNBUVSVQHANEVOQ-UHFFFAOYSA-N
XLogP3.03
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434
N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112956445
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956329
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194295
methyl 4-[[3-(5-chloro-2-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966953
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112966907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112956449) is methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2cnnc(NCc3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is NBUVSVQHANEVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-27-16-9-4-13(10-17(16)28-2)11-21-20-24-18(12-22-25-20)23-15-7-5-14(6-8-15)19(26)29-3/h4-10,12H,11H2,1-3H3,(H2,21,23,24,25).
What are the key properties of methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate?
methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112956449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).