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

C16H19N5O3 — CID 112944658

IUPACmethyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(NCC2CCCO2)n1
InChIInChI=1S/C16H19N5O3/c1-23-15(22)12-6-2-3-7-13(12)19-14-10-18-21-16(20-14)17-9-11-5-4-8-24-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,17,19,20,21)
InChIKeyPVEZUVDJRBUYOD-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.99
Rot. Bonds6

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

methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112944658) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112944658
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Namemethyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(NCC2CCCO2)n1
InChIInChI=1S/C16H19N5O3/c1-23-15(22)12-6-2-3-7-13(12)19-14-10-18-21-16(20-14)17-9-11-5-4-8-24-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,17,19,20,21)
InChIKeyPVEZUVDJRBUYOD-UHFFFAOYSA-N
XLogP1.99
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112870128
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112948823
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109300827
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112944658) is methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(NCC2CCCO2)n1.
What is the InChIKey of methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is PVEZUVDJRBUYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-23-15(22)12-6-2-3-7-13(12)19-14-10-18-21-16(20-14)17-9-11-5-4-8-24-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,17,19,20,21).
What are the key properties of methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 329.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112944658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).