2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine

C23H31N3 — CID 22474402

IUPAC2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine
SMILESCCC(CC)Nc1cc(C)nn2c(-c3c(C)cc(C)cc3C)cc(C)c12
InChIInChI=1S/C23H31N3/c1-8-19(9-2)24-20-13-18(7)25-26-21(12-17(6)23(20)26)22-15(4)10-14(3)11-16(22)5/h10-13,19,24H,8-9H2,1-7H3
InChIKeyUIIRWYNUICTXQO-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.14
Rot. Bonds5

About 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine

2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine (PubChem CID 22474402) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine.

Molecular Properties

Compound Name2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine
PubChem CID22474402
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine
SMILESCCC(CC)Nc1cc(C)nn2c(-c3c(C)cc(C)cc3C)cc(C)c12
InChIInChI=1S/C23H31N3/c1-8-19(9-2)24-20-13-18(7)25-26-21(12-17(6)23(20)26)22-15(4)10-14(3)11-16(22)5/h10-13,19,24H,8-9H2,1-7H3
InChIKeyUIIRWYNUICTXQO-UHFFFAOYSA-N
XLogP6.14
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine?
The IUPAC name of 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine (CID 22474402) is 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine.
What is the SMILES notation for 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine?
The canonical SMILES for 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine is CCC(CC)Nc1cc(C)nn2c(-c3c(C)cc(C)cc3C)cc(C)c12.
What is the InChIKey of 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine?
The InChIKey is UIIRWYNUICTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3/c1-8-19(9-2)24-20-13-18(7)25-26-21(12-17(6)23(20)26)22-15(4)10-14(3)11-16(22)5/h10-13,19,24H,8-9H2,1-7H3.
What are the key properties of 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine?
2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine has a molecular weight of 349.52 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-pentan-3-yl-7-(2,4,6-trimethylphenyl)pyrrolo[1,2-b]pyridazin-4-amine is sourced from PubChem (CID 22474402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).