6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid

C15H22N4O2 — CID 80508560

IUPAC6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid
SMILESCc1nnc(NCCC(C)(C)CCC(=O)O)c(C#N)c1C
InChIInChI=1S/C15H22N4O2/c1-10-11(2)18-19-14(12(10)9-16)17-8-7-15(3,4)6-5-13(20)21/h5-8H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyDOMQCNSPKAUXAB-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.66
Rot. Bonds7

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

6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid (PubChem CID 80508560) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid
PubChem CID80508560
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid
SMILESCc1nnc(NCCC(C)(C)CCC(=O)O)c(C#N)c1C
InChIInChI=1S/C15H22N4O2/c1-10-11(2)18-19-14(12(10)9-16)17-8-7-15(3,4)6-5-13(20)21/h5-8H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyDOMQCNSPKAUXAB-UHFFFAOYSA-N
XLogP2.66
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid
CID 80508263
3-(2,2-dimethylpropylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 55139329
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid
CID 80508730
ethyl 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetate
CID 61097642
3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 78982316
4-bromo-N-[3-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]propyl]benzamide
CID 133275190
5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 61096643
5,6-dimethyl-3-(2,3,3-trimethylbutylamino)pyridazine-4-carbonitrile
CID 78966585
5,6-dimethyl-3-[2-(2-methylpropoxy)ethylamino]pyridazine-4-carbonitrile
CID 115586277
5,6-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridazine-4-carbonitrile
CID 62639917
3-[3-(2-hydroxycyclohexyl)propylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 126796537
5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile
CID 34013796

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid (CID 80508560) is 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid is Cc1nnc(NCCC(C)(C)CCC(=O)O)c(C#N)c1C.
What is the InChIKey of 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid?
The InChIKey is DOMQCNSPKAUXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10-11(2)18-19-14(12(10)9-16)17-8-7-15(3,4)6-5-13(20)21/h5-8H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid?
6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid has a molecular weight of 290.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 80508560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).