methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate

C13H18N4O2 — CID 55006947

IUPACmethyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1nnc(C)c(C)c1C#N
InChIInChI=1S/C13H18N4O2/c1-9-10(2)15-16-13(11(9)8-14)17(3)7-5-6-12(18)19-4/h5-7H2,1-4H3
InChIKeyXFOMZGVZVQVUPQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.35
Rot. Bonds5

About methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate

methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate (PubChem CID 55006947) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate
PubChem CID55006947
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Namemethyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1nnc(C)c(C)c1C#N
InChIInChI=1S/C13H18N4O2/c1-9-10(2)15-16-13(11(9)8-14)17(3)7-5-6-12(18)19-4/h5-7H2,1-4H3
InChIKeyXFOMZGVZVQVUPQ-UHFFFAOYSA-N
XLogP1.35
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate with MolForge

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Related Compounds

methyl 3-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methoxyethyl)amino]propanoate
CID 115534528
methyl 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-propan-2-ylamino]acetate
CID 55006851
methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate
CID 55001699
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
CID 80508621
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-ethylamino]acetamide
CID 103102432
2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
CID 80508111
3-[(2,5-dimethoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133275077
3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535776
3-[[3-(dimethylamino)phenyl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133385902
methyl 4-[methyl(pyrimidin-2-yl)amino]butanoate
CID 62006126
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid
CID 80508465
2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
CID 80507922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate (CID 55006947) is methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate is COC(=O)CCCN(C)c1nnc(C)c(C)c1C#N.
What is the InChIKey of methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate?
The InChIKey is XFOMZGVZVQVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9-10(2)15-16-13(11(9)8-14)17(3)7-5-6-12(18)19-4/h5-7H2,1-4H3.
What are the key properties of methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate?
methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate has a molecular weight of 262.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate is sourced from PubChem (CID 55006947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).