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

C15H20N4O2 — CID 80508588

IUPAC2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid
SMILESCc1nnc(NC(C(=O)O)C2CCCCC2)c(C#N)c1C
InChIInChI=1S/C15H20N4O2/c1-9-10(2)18-19-14(12(9)8-16)17-13(15(20)21)11-6-4-3-5-7-11/h11,13H,3-7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPEKUWWDZBSEZCA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.41
Rot. Bonds4

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

2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid (PubChem CID 80508588) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid
PubChem CID80508588
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid
SMILESCc1nnc(NC(C(=O)O)C2CCCCC2)c(C#N)c1C
InChIInChI=1S/C15H20N4O2/c1-9-10(2)18-19-14(12(9)8-16)17-13(15(20)21)11-6-4-3-5-7-11/h11,13H,3-7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPEKUWWDZBSEZCA-UHFFFAOYSA-N
XLogP2.41
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]cyclohexane-1-carboxamide
CID 78954556
2-cyclohexyl-2-[(3,6-dimethylpyrazin-2-yl)amino]acetic acid
CID 65417741
3-[[(S)-cyclopropyl(phenyl)methyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 36628003
3-[[(R)-cyclopropyl(phenyl)methyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 36628007
2-[(4-cyanopyridazin-3-yl)amino]-2-cyclopropylacetic acid
CID 80508464
2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid
CID 80508263
5,6-dimethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbonitrile
CID 47394896
5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile
CID 104576580
3-(3,3-dimethylbutan-2-ylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 104828361
3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 115644030
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid
CID 80508730
5,6-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carbonitrile
CID 78990540

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid (CID 80508588) is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid is Cc1nnc(NC(C(=O)O)C2CCCCC2)c(C#N)c1C.
What is the InChIKey of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid?
The InChIKey is PEKUWWDZBSEZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-9-10(2)18-19-14(12(9)8-16)17-13(15(20)21)11-6-4-3-5-7-11/h11,13H,3-7H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid?
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-cyclohexylacetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 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)amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 80508588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).