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

C13H20N4O4 — CID 62218023

IUPAC3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid
SMILESCn1nc(N2CCCCC2CCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N4O4/c1-15-12(20)11(14-16(2)13(15)21)17-8-4-3-5-9(17)6-7-10(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyXYJATFPKPRDKRY-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.30
Rot. Bonds4

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

3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid (PubChem CID 62218023) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid
PubChem CID62218023
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid
SMILESCn1nc(N2CCCCC2CCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N4O4/c1-15-12(20)11(14-16(2)13(15)21)17-8-4-3-5-9(17)6-7-10(18)19/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyXYJATFPKPRDKRY-UHFFFAOYSA-N
XLogP-0.30
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid (CID 62218023) is 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid is Cn1nc(N2CCCCC2CCC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid?
The InChIKey is XYJATFPKPRDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-15-12(20)11(14-16(2)13(15)21)17-8-4-3-5-9(17)6-7-10(18)19/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid?
3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62218023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).