1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid

C13H20N4O4 — CID 63126003

IUPAC1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C13H20N4O4/c1-4-13(11(19)20)5-7-17(8-6-13)9-10(18)15(2)12(21)16(3)14-9/h4-8H2,1-3H3,(H,19,20)
InChIKeyBXCIKYGTUWYRRE-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.44
Rot. Bonds3

About 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid

1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63126003) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID63126003
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C13H20N4O4/c1-4-13(11(19)20)5-7-17(8-6-13)9-10(18)15(2)12(21)16(3)14-9/h4-8H2,1-3H3,(H,19,20)
InChIKeyBXCIKYGTUWYRRE-UHFFFAOYSA-N
XLogP-0.44
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid (CID 63126003) is 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2nn(C)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is BXCIKYGTUWYRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-4-13(11(19)20)5-7-17(8-6-13)9-10(18)15(2)12(21)16(3)14-9/h4-8H2,1-3H3,(H,19,20).
What are the key properties of 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid?
1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).