tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate

C24H31N5O4 — CID 135207509

IUPACtert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate
SMILESCOc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C24H31N5O4/c1-15-12-18(27-10-11-28(14-27)23(30)33-24(3,4)5)22-25-16(2)21(29(22)26-15)17-8-9-19(31-6)20(13-17)32-7/h8-9,12-13H,10-11,14H2,1-7H3
InChIKeyFLXZGPVDPAWTPE-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate

tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate (PubChem CID 135207509) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate
PubChem CID135207509
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate
SMILESCOc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C24H31N5O4/c1-15-12-18(27-10-11-28(14-27)23(30)33-24(3,4)5)22-25-16(2)21(29(22)26-15)17-8-9-19(31-6)20(13-17)32-7/h8-9,12-13H,10-11,14H2,1-7H3
InChIKeyFLXZGPVDPAWTPE-UHFFFAOYSA-N
XLogP4.04
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate (CID 135207509) is tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate is COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)OC(C)(C)C)C4)cc(C)nn23)cc1OC.
What is the InChIKey of tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate?
The InChIKey is FLXZGPVDPAWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-15-12-18(27-10-11-28(14-27)23(30)33-24(3,4)5)22-25-16(2)21(29(22)26-15)17-8-9-19(31-6)20(13-17)32-7/h8-9,12-13H,10-11,14H2,1-7H3.
What are the key properties of tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate?
tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 135207509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).