2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid

C13H18N4O2 — CID 80507922

IUPAC2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1nnc(C)c(C)c1C#N
InChIInChI=1S/C13H18N4O2/c1-5-8(2)17(7-12(18)19)13-11(6-14)9(3)10(4)15-16-13/h8H,5,7H2,1-4H3,(H,18,19)
InChIKeyIZVACGMWWWBFIX-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.65
Rot. Bonds5

About 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid

2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid (PubChem CID 80507922) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
PubChem CID80507922
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1nnc(C)c(C)c1C#N
InChIInChI=1S/C13H18N4O2/c1-5-8(2)17(7-12(18)19)13-11(6-14)9(3)10(4)15-16-13/h8H,5,7H2,1-4H3,(H,18,19)
InChIKeyIZVACGMWWWBFIX-UHFFFAOYSA-N
XLogP1.65
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[butan-2-yl(ethyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 61095860
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid
CID 80508465
2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
CID 80508111
methyl 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-propan-2-ylamino]acetate
CID 55006851
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-ethylamino]acetamide
CID 103102432
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]-2-methylpropanoic acid
CID 80508621
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
5,6-dimethyl-3-[methyl(1-methylsulfanylbutan-2-yl)amino]pyridazine-4-carbonitrile
CID 112659522
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
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

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid (CID 80507922) is 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid is CCC(C)N(CC(=O)O)c1nnc(C)c(C)c1C#N.
What is the InChIKey of 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
The InChIKey is IZVACGMWWWBFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-5-8(2)17(7-12(18)19)13-11(6-14)9(3)10(4)15-16-13/h8H,5,7H2,1-4H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid is sourced from PubChem (CID 80507922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).