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

C15H20N6O2 — CID 112944842

IUPACmethyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(NCCN(C)C)n2)cc1
InChIInChI=1S/C15H20N6O2/c1-21(2)9-8-16-13-10-17-20-15(19-13)18-12-6-4-11(5-7-12)14(22)23-3/h4-7,10H,8-9H2,1-3H3,(H2,16,18,19,20)
InChIKeyGRWKCSCYNOSEKZ-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.38
Rot. Bonds7

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

methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112944842) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112944842
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Namemethyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nncc(NCCN(C)C)n2)cc1
InChIInChI=1S/C15H20N6O2/c1-21(2)9-8-16-13-10-17-20-15(19-13)18-12-6-4-11(5-7-12)14(22)23-3/h4-7,10H,8-9H2,1-3H3,(H2,16,18,19,20)
InChIKeyGRWKCSCYNOSEKZ-UHFFFAOYSA-N
XLogP1.38
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112944839
3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112943452
methyl 4-[[5-(propan-2-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112938838
methyl 4-[[5-(4-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967580
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
methyl 4-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112963518
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
methyl 4-[[5-(N-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962413
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate (CID 112944842) is methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2nncc(NCCN(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is GRWKCSCYNOSEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-21(2)9-8-16-13-10-17-20-15(19-13)18-12-6-4-11(5-7-12)14(22)23-3/h4-7,10H,8-9H2,1-3H3,(H2,16,18,19,20).
What are the key properties of methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate?
methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 316.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112944842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).