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

C13H18N4O2 — CID 80508263

IUPAC2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid
SMILESCc1nnc(NCC(C(=O)O)C(C)C)c(C#N)c1C
InChIInChI=1S/C13H18N4O2/c1-7(2)11(13(18)19)6-15-12-10(5-14)8(3)9(4)16-17-12/h7,11H,6H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyQXMFDUXRLATNNE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.73
Rot. Bonds5

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

2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid (PubChem CID 80508263) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid
PubChem CID80508263
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid
SMILESCc1nnc(NCC(C(=O)O)C(C)C)c(C#N)c1C
InChIInChI=1S/C13H18N4O2/c1-7(2)11(13(18)19)6-15-12-10(5-14)8(3)9(4)16-17-12/h7,11H,6H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyQXMFDUXRLATNNE-UHFFFAOYSA-N
XLogP1.73
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 80508114
3-[(2,2-Difluoro-3-hydroxypropyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 104858518
3-[(2,2-Difluoro-3-hydroxypropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 104858530
(3S,4S)-1-(4-cyano-5,6-diethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063801
(3S,4S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063953
5,6-Dimethyl-3-(4-methylpentylamino)pyridazine-4-carbonitrile
CID 34003070
5,6-Dimethyl-3-(pentan-3-ylamino)pyridazine-4-carbonitrile
CID 39997956
3-[(3-Methoxypropyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 45808476
5,6-Dimethyl-3-(3-methylbutylamino)pyridazine-4-carbonitrile
CID 31535274
5,6-Dimethyl-3-(2-methylpropylamino)pyridazine-4-carbonitrile
CID 31535324
1-(4-Cyano-5,6-dimethylpyridazin-3-yl)piperidine-4-carboxamide
CID 31535350
Methyl 1-(4-cyano-5,6-dimethylpyridazin-3-yl)piperidine-4-carboxylate
CID 31535517

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid (CID 80508263) is 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid is Cc1nnc(NCC(C(=O)O)C(C)C)c(C#N)c1C.
What is the InChIKey of 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is QXMFDUXRLATNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-7(2)11(13(18)19)6-15-12-10(5-14)8(3)9(4)16-17-12/h7,11H,6H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid?
2-[[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.73, 5 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]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 80508263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).