tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate

C12H15IN4O3 — CID 59277172

IUPACtert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(I)nn2)C1=O
InChIInChI=1S/C12H15IN4O3/c1-12(2,3)20-11(19)17-7-6-16(10(17)18)9-5-4-8(13)14-15-9/h4-5H,6-7H2,1-3H3
InChIKeyMIMLELOGRAEMED-UHFFFAOYSA-N
MW390.18 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate

tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate (PubChem CID 59277172) has the molecular formula C12H15IN4O3 and a molecular weight of 390.18 g/mol. Its IUPAC name is tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate
PubChem CID59277172
Molecular FormulaC12H15IN4O3
Molecular Weight390.18 g/mol
Exact Mass390.02
IUPAC Nametert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(I)nn2)C1=O
InChIInChI=1S/C12H15IN4O3/c1-12(2,3)20-11(19)17-7-6-16(10(17)18)9-5-4-8(13)14-15-9/h4-5H,6-7H2,1-3H3
InChIKeyMIMLELOGRAEMED-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(1-methylpyrazol-3-yl)-2-oxoimidazolidine-1-carboxylate
CID 118060737
tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
CID 138595647
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
tert-butyl 3-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydroindol-1-yl]pyridazin-3-yl]-2-oxoimidazolidine-1-carboxylate
CID 59277013
tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 54478976
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
CID 99978985
tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863540
tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate
CID 122533954
tert-butyl 3-(2-hydroxyethyl)-2-oxoimidazolidine-1-carboxylate
CID 23154589
tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate
CID 146661992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate (CID 59277172) is tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(I)nn2)C1=O.
What is the InChIKey of tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate?
The InChIKey is MIMLELOGRAEMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O3/c1-12(2,3)20-11(19)17-7-6-16(10(17)18)9-5-4-8(13)14-15-9/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate?
tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate has a molecular weight of 390.18 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 59277172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).