methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate

C14H21N3O4 — CID 43623156

IUPACmethyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1c(C)c(C)nn(C)c1=O)C(C)C
InChIInChI=1S/C14H21N3O4/c1-7(2)11(14(20)21-6)15-12(18)10-8(3)9(4)16-17(5)13(10)19/h7,11H,1-6H3,(H,15,18)
InChIKeyOHEFXNGIIUGXSN-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.32
Rot. Bonds4

About methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate

methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate (PubChem CID 43623156) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate
PubChem CID43623156
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1c(C)c(C)nn(C)c1=O)C(C)C
InChIInChI=1S/C14H21N3O4/c1-7(2)11(14(20)21-6)15-12(18)10-8(3)9(4)16-17(5)13(10)19/h7,11H,1-6H3,(H,15,18)
InChIKeyOHEFXNGIIUGXSN-UHFFFAOYSA-N
XLogP0.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 54990991
2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 43355324
(2R)-3-hydroxy-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 80749718
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
2,5,6-trimethyl-3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridazine-4-carboxamide
CID 103874313
2,5,6-trimethyl-N-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]-3-oxopyridazine-4-carboxamide
CID 95632509
2,5,6-trimethyl-3-oxo-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]pyridazine-4-carboxamide
CID 97250941
methyl 2-[(5-amino-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoate
CID 82546712
methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
CID 62792031
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
2,5,6-trimethyl-3-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-4-carboxamide
CID 103874335
methyl 3-methyl-2-[3-(1,3,4-trimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-5-yl)propanoylamino]butanoate
CID 136844122

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate (CID 43623156) is methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate is COC(=O)C(NC(=O)c1c(C)c(C)nn(C)c1=O)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate?
The InChIKey is OHEFXNGIIUGXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-7(2)11(14(20)21-6)15-12(18)10-8(3)9(4)16-17(5)13(10)19/h7,11H,1-6H3,(H,15,18).
What are the key properties of methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate?
methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate has a molecular weight of 295.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate is sourced from PubChem (CID 43623156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).