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

C13H18N4O2 — CID 80508465

IUPAC2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid
SMILESCc1nnc(N(CC(=O)O)CC(C)C)c(C#N)c1C
InChIInChI=1S/C13H18N4O2/c1-8(2)6-17(7-12(18)19)13-11(5-14)9(3)10(4)15-16-13/h8H,6-7H2,1-4H3,(H,18,19)
InChIKeyVQGARPLUBDUKDK-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.51
Rot. Bonds5

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

2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid (PubChem CID 80508465) 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)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid
PubChem CID80508465
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid
SMILESCc1nnc(N(CC(=O)O)CC(C)C)c(C#N)c1C
InChIInChI=1S/C13H18N4O2/c1-8(2)6-17(7-12(18)19)13-11(5-14)9(3)10(4)15-16-13/h8H,6-7H2,1-4H3,(H,18,19)
InChIKeyVQGARPLUBDUKDK-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid (CID 80508465) is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid is Cc1nnc(N(CC(=O)O)CC(C)C)c(C#N)c1C.
What is the InChIKey of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is VQGARPLUBDUKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8(2)6-17(7-12(18)19)13-11(5-14)9(3)10(4)15-16-13/h8H,6-7H2,1-4H3,(H,18,19).
What are the key properties of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid?
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 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)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 80508465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).