2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline

C17H20N4 — CID 706754

IUPAC2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline
SMILESCc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1N
InChIInChI=1S/C17H20N4/c1-9-6-7-14(8-15(9)18)21-12(4)16-10(2)19-20-11(3)17(16)13(21)5/h6-8H,18H2,1-5H3
InChIKeyOBKZEVMWVGYNFV-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.54
Rot. Bonds1

About 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline

2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline (PubChem CID 706754) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline
PubChem CID706754
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline
SMILESCc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1N
InChIInChI=1S/C17H20N4/c1-9-6-7-14(8-15(9)18)21-12(4)16-10(2)19-20-11(3)17(16)13(21)5/h6-8H,18H2,1-5H3
InChIKeyOBKZEVMWVGYNFV-UHFFFAOYSA-N
XLogP3.54
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
The IUPAC name of 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline (CID 706754) is 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline.
What is the SMILES notation for 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
The canonical SMILES for 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline is Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1N.
What is the InChIKey of 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
The InChIKey is OBKZEVMWVGYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-9-6-7-14(8-15(9)18)21-12(4)16-10(2)19-20-11(3)17(16)13(21)5/h6-8H,18H2,1-5H3.
What are the key properties of 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline?
2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline has a molecular weight of 280.38 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)aniline is sourced from PubChem (CID 706754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).