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

C13H18N4O2 — CID 80508111

IUPAC2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
SMILESCc1nnc(N(CC(=O)O)C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C13H18N4O2/c1-8-9(2)15-16-12(10(8)6-14)17(7-11(18)19)13(3,4)5/h7H2,1-5H3,(H,18,19)
InChIKeyOBNPMDZJXNJGOD-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.65
Rot. Bonds3

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

2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid (PubChem CID 80508111) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
PubChem CID80508111
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid
SMILESCc1nnc(N(CC(=O)O)C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C13H18N4O2/c1-8-9(2)15-16-12(10(8)6-14)17(7-11(18)19)13(3,4)5/h7H2,1-5H3,(H,18,19)
InChIKeyOBNPMDZJXNJGOD-UHFFFAOYSA-N
XLogP1.65
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

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)-methylamino]-2-methylpropanoic acid
CID 80508621
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-ethylamino]acetamide
CID 103102432
methyl 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-propan-2-ylamino]acetate
CID 55006851
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid
CID 80508730
2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid
CID 79269270
methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate
CID 55006947
6-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-4,4-dimethylhexanoic acid
CID 80508560
2-[tert-butyl-(4-cyano-6-methylpyrimidin-2-yl)amino]acetic acid
CID 107543072
2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid
CID 79269086
2-[tert-butyl-(3-methylquinoxalin-2-yl)amino]acetic acid
CID 79269083

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid (CID 80508111) is 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid is Cc1nnc(N(CC(=O)O)C(C)(C)C)c(C#N)c1C.
What is the InChIKey of 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
The InChIKey is OBNPMDZJXNJGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8-9(2)15-16-12(10(8)6-14)17(7-11(18)19)13(3,4)5/h7H2,1-5H3,(H,18,19).
What are the key properties of 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid?
2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(4-cyano-5,6-dimethylpyridazin-3-yl)amino]acetic acid is sourced from PubChem (CID 80508111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).