methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate

C14H17ClN4O4 — CID 155456704

IUPACmethyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCOC(=O)c1c(N(C)C(=O)OC(C)(C)C)cnn2cc(Cl)nc12
InChIInChI=1S/C14H17ClN4O4/c1-14(2,3)23-13(21)18(4)8-6-16-19-7-9(15)17-11(19)10(8)12(20)22-5/h6-7H,1-5H3
InChIKeyFPURKMDJZNUWBL-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.54
Rot. Bonds2

About methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate

methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate (PubChem CID 155456704) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate
PubChem CID155456704
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCOC(=O)c1c(N(C)C(=O)OC(C)(C)C)cnn2cc(Cl)nc12
InChIInChI=1S/C14H17ClN4O4/c1-14(2,3)23-13(21)18(4)8-6-16-19-7-9(15)17-11(19)10(8)12(20)22-5/h6-7H,1-5H3
InChIKeyFPURKMDJZNUWBL-UHFFFAOYSA-N
XLogP2.54
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate?
The IUPAC name of methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate (CID 155456704) is methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate.
What is the SMILES notation for methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate?
The canonical SMILES for methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate is COC(=O)c1c(N(C)C(=O)OC(C)(C)C)cnn2cc(Cl)nc12.
What is the InChIKey of methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate?
The InChIKey is FPURKMDJZNUWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4/c1-14(2,3)23-13(21)18(4)8-6-16-19-7-9(15)17-11(19)10(8)12(20)22-5/h6-7H,1-5H3.
What are the key properties of methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate?
methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate has a molecular weight of 340.77 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate is sourced from PubChem (CID 155456704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).