Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66892
Common Name:	Diaveridine
Systematic Name:	5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine
RefMet Name:	Diaveridine
Synonyms:	2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine; 2,4-Diamino-5-veratrylpyrimidine; 5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine; 5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine; Diaveridin [PubChem Synonyms]
Exact Mass:	260.1273 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H16N4O2
InChIKey:	LDBTVAXGKYIFHO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Methoxybenzenes [C0004113]
ClassyFire direct parent:	Dimethoxybenzenes [C0004111]
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc(Cc2cnc(N)nc2N)cc1OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21453
CHEBI ID:	123115
HMDB ID:	HMDB0251144
EPA CompTox DB:	DTXCID0026200
Plant Metabolite Hub(Pmhub):	MS000002566

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	232.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	96.28 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.25
Molar Refractivity:	73.21
Fraction sp3 Carbons:	0.23
sp3 Carbons:	3

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y