2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid

C11H18N4O4 — CID 60838334

IUPAC2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H18N4O4/c1-5-7(2)15(6-8(16)17)9-10(18)13(3)11(19)14(4)12-9/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyPNCBSYVAABVBRI-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.83
Rot. Bonds5

About 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid

2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid (PubChem CID 60838334) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid
PubChem CID60838334
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H18N4O4/c1-5-7(2)15(6-8(16)17)9-10(18)13(3)11(19)14(4)12-9/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyPNCBSYVAABVBRI-UHFFFAOYSA-N
XLogP-0.83
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid (CID 60838334) is 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid is CCC(C)N(CC(=O)O)c1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid?
The InChIKey is PNCBSYVAABVBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-5-7(2)15(6-8(16)17)9-10(18)13(3)11(19)14(4)12-9/h7H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid?
2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid has a molecular weight of 270.29 g/mol, XLogP of -0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetic acid is sourced from PubChem (CID 60838334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).