methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate

C9H14N4O4 — CID 62006123

IUPACmethyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-13(5-3-4-6(14)17-2)7-8(15)10-9(16)12-11-7/h3-5H2,1-2H3,(H2,10,12,15,16)
InChIKeyXUEUHILLKKOWDU-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.15
Rot. Bonds5

About methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate

methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate (PubChem CID 62006123) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate
PubChem CID62006123
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Namemethyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-13(5-3-4-6(14)17-2)7-8(15)10-9(16)12-11-7/h3-5H2,1-2H3,(H2,10,12,15,16)
InChIKeyXUEUHILLKKOWDU-UHFFFAOYSA-N
XLogP-1.15
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate (CID 62006123) is methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate is COC(=O)CCCN(C)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate?
The InChIKey is XUEUHILLKKOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-13(5-3-4-6(14)17-2)7-8(15)10-9(16)12-11-7/h3-5H2,1-2H3,(H2,10,12,15,16).
What are the key properties of methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate?
methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate has a molecular weight of 242.23 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoate is sourced from PubChem (CID 62006123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).