tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate

C21H25ClN4O2 — CID 162765338

IUPACtert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate
SMILESCC(C)c1cnc2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(Cl)nn12
InChIInChI=1S/C21H25ClN4O2/c1-14(2)17-12-23-19-16(11-18(22)24-26(17)19)25(20(27)28-21(3,4)5)13-15-9-7-6-8-10-15/h6-12,14H,13H2,1-5H3
InChIKeyIGXJVRFTRQIQSX-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate

tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate (PubChem CID 162765338) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate
PubChem CID162765338
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Nametert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate
SMILESCC(C)c1cnc2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(Cl)nn12
InChIInChI=1S/C21H25ClN4O2/c1-14(2)17-12-23-19-16(11-18(22)24-26(17)19)25(20(27)28-21(3,4)5)13-15-9-7-6-8-10-15/h6-12,14H,13H2,1-5H3
InChIKeyIGXJVRFTRQIQSX-UHFFFAOYSA-N
XLogP5.45
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)-[(2-pyrazol-1-ylphenyl)methyl]carbamic acid
CID 170318186
tert-butyl 4-[8-[(2-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
CID 162765368
tert-butyl 4-[8-[(2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
CID 162765357
tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
CID 162765217
tert-butyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-3-propan-2-ylimidazo[1,2-b]pyridazin-6-yl]sulfanylpiperidine-1-carboxylate
CID 162765203
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
CID 89294160
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate (CID 162765338) is tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate is CC(C)c1cnc2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(Cl)nn12.
What is the InChIKey of tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate?
The InChIKey is IGXJVRFTRQIQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-14(2)17-12-23-19-16(11-18(22)24-26(17)19)25(20(27)28-21(3,4)5)13-15-9-7-6-8-10-15/h6-12,14H,13H2,1-5H3.
What are the key properties of tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate?
tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate has a molecular weight of 400.91 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate is sourced from PubChem (CID 162765338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).