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

C11H16N4O3 — CID 114386977

IUPAC4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1nnc(NC(=O)CC(C)(C)C(=O)O)nc1C
InChIInChI=1S/C11H16N4O3/c1-6-7(2)14-15-10(12-6)13-8(16)5-11(3,4)9(17)18/h5H2,1-4H3,(H,17,18)(H,12,13,15,16)
InChIKeyLGIIYAXLIOEEMN-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.93
Rot. Bonds4

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

4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 114386977) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID114386977
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1nnc(NC(=O)CC(C)(C)C(=O)O)nc1C
InChIInChI=1S/C11H16N4O3/c1-6-7(2)14-15-10(12-6)13-8(16)5-11(3,4)9(17)18/h5H2,1-4H3,(H,17,18)(H,12,13,15,16)
InChIKeyLGIIYAXLIOEEMN-UHFFFAOYSA-N
XLogP0.93
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 114386977) is 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is Cc1nnc(NC(=O)CC(C)(C)C(=O)O)nc1C.
What is the InChIKey of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is LGIIYAXLIOEEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-6-7(2)14-15-10(12-6)13-8(16)5-11(3,4)9(17)18/h5H2,1-4H3,(H,17,18)(H,12,13,15,16).
What are the key properties of 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 114386977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).