2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid

C12H16N4O2 — CID 80508621

IUPAC2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCc1nnc(N(C)C(C)(C)C(=O)O)c(C#N)c1C
InChIInChI=1S/C12H16N4O2/c1-7-8(2)14-15-10(9(7)6-13)16(5)12(3,4)11(17)18/h1-5H3,(H,17,18)
InChIKeyHXFVUHLRTTVPIW-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.26
Rot. Bonds3

About 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid

2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 80508621) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
PubChem CID80508621
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCc1nnc(N(C)C(C)(C)C(=O)O)c(C#N)c1C
InChIInChI=1S/C12H16N4O2/c1-7-8(2)14-15-10(9(7)6-13)16(5)12(3,4)11(17)18/h1-5H3,(H,17,18)
InChIKeyHXFVUHLRTTVPIW-UHFFFAOYSA-N
XLogP1.26
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
CID 80508111
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
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-ethylamino]acetamide
CID 103102432
methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate
CID 55006947
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid
CID 80508730
3-[[3-(dimethylamino)phenyl]methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133385902
methyl 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-propan-2-ylamino]acetate
CID 55006851
5,6-dimethyl-3-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridazine-4-carbonitrile
CID 112659522
2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid
CID 80508263
5,6-dimethyl-3-[methyl(pyrrolidin-3-yl)amino]pyridazine-4-carbonitrile
CID 80515153
methyl 3-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methoxyethyl)amino]propanoate
CID 115534528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid (CID 80508621) is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid is Cc1nnc(N(C)C(C)(C)C(=O)O)c(C#N)c1C.
What is the InChIKey of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is HXFVUHLRTTVPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7-8(2)14-15-10(9(7)6-13)16(5)12(3,4)11(17)18/h1-5H3,(H,17,18).
What are the key properties of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid?
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 80508621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).