4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid

C10H16N4O4 — CID 43646840

IUPAC4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H16N4O4/c1-12(6-4-5-7(15)16)8-9(17)13(2)10(18)14(3)11-8/h4-6H2,1-3H3,(H,15,16)
InChIKeyIMLFEFKAGVVOAL-UHFFFAOYSA-N
MW256.26 g/mol
LogP-1.22
Rot. Bonds5

About 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid

4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid (PubChem CID 43646840) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid
PubChem CID43646840
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H16N4O4/c1-12(6-4-5-7(15)16)8-9(17)13(2)10(18)14(3)11-8/h4-6H2,1-3H3,(H,15,16)
InChIKeyIMLFEFKAGVVOAL-UHFFFAOYSA-N
XLogP-1.22
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid (CID 43646840) is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid is CN(CCCC(=O)O)c1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
The InChIKey is IMLFEFKAGVVOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-12(6-4-5-7(15)16)8-9(17)13(2)10(18)14(3)11-8/h4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid has a molecular weight of 256.26 g/mol, XLogP of -1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid is sourced from PubChem (CID 43646840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).