4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

C13H20N4O3 — CID 103499325

IUPAC4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCc1nnc(NC(=O)C(C)C(C)C(=O)O)nc1CC
InChIInChI=1S/C13H20N4O3/c1-5-9-10(6-2)16-17-13(14-9)15-11(18)7(3)8(4)12(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H,14,15,17,18)
InChIKeyWEJWQOUEBNGCBR-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.29
Rot. Bonds6

About 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103499325) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103499325
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCc1nnc(NC(=O)C(C)C(C)C(=O)O)nc1CC
InChIInChI=1S/C13H20N4O3/c1-5-9-10(6-2)16-17-13(14-9)15-11(18)7(3)8(4)12(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H,14,15,17,18)
InChIKeyWEJWQOUEBNGCBR-UHFFFAOYSA-N
XLogP1.29
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103499325) is 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is CCc1nnc(NC(=O)C(C)C(C)C(=O)O)nc1CC.
What is the InChIKey of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is WEJWQOUEBNGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-9-10(6-2)16-17-13(14-9)15-11(18)7(3)8(4)12(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H,14,15,17,18).
What are the key properties of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 280.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103499325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).