benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate

C18H15ClN4O2 — CID 170462760

IUPACbenzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc2ccc(Cl)nn12)OCc1ccccc1
InChIInChI=1S/C18H15ClN4O2/c19-16-9-10-17-21-12-15(23(17)22-16)8-4-5-11-20-18(24)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,20,24)
InChIKeySVDKLGQEZSUWFL-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.05
Rot. Bonds4

About benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate

benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate (PubChem CID 170462760) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
PubChem CID170462760
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Namebenzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc2ccc(Cl)nn12)OCc1ccccc1
InChIInChI=1S/C18H15ClN4O2/c19-16-9-10-17-21-12-15(23(17)22-16)8-4-5-11-20-18(24)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,20,24)
InChIKeySVDKLGQEZSUWFL-UHFFFAOYSA-N
XLogP3.05
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate
CID 170460968
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-enyl]carbamate
CID 170494259
benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462268
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170462941
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate (CID 170462760) is benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cnc2ccc(Cl)nn12)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
The InChIKey is SVDKLGQEZSUWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c19-16-9-10-17-21-12-15(23(17)22-16)8-4-5-11-20-18(24)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,20,24).
What are the key properties of benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate?
benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate has a molecular weight of 354.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).