6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine

C19H18ClN5O — CID 59313898

IUPAC6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILES[C-]#[N+]c1cnc2c(N(Cc3ccc(OC)cc3)C3CCC3)cc(Cl)nn12
InChIInChI=1S/C19H18ClN5O/c1-21-18-11-22-19-16(10-17(20)23-25(18)19)24(14-4-3-5-14)12-13-6-8-15(26-2)9-7-13/h6-11,14H,3-5,12H2,2H3
InChIKeyLBPRASMWSHUPQB-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.50
Rot. Bonds5

About 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine

6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 59313898) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine
PubChem CID59313898
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILES[C-]#[N+]c1cnc2c(N(Cc3ccc(OC)cc3)C3CCC3)cc(Cl)nn12
InChIInChI=1S/C19H18ClN5O/c1-21-18-11-22-19-16(10-17(20)23-25(18)19)24(14-4-3-5-14)12-13-6-8-15(26-2)9-7-13/h6-11,14H,3-5,12H2,2H3
InChIKeyLBPRASMWSHUPQB-UHFFFAOYSA-N
XLogP4.50
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine (CID 59313898) is 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine is [C-]#[N+]c1cnc2c(N(Cc3ccc(OC)cc3)C3CCC3)cc(Cl)nn12.
What is the InChIKey of 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is LBPRASMWSHUPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c1-21-18-11-22-19-16(10-17(20)23-25(18)19)24(14-4-3-5-14)12-13-6-8-15(26-2)9-7-13/h6-11,14H,3-5,12H2,2H3.
What are the key properties of 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine?
6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 367.84 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 59313898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).