tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate

C12H12Cl2IN3O2 — CID 139405179

IUPACtert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(I)c2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H12Cl2IN3O2/c1-12(2,3)20-7(19)5-18-4-6(15)8-9(13)16-11(14)17-10(8)18/h4H,5H2,1-3H3
InChIKeyZGWDFBPZGKCQSJ-UHFFFAOYSA-N
MW428.06 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate

tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate (PubChem CID 139405179) has the molecular formula C12H12Cl2IN3O2 and a molecular weight of 428.06 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate
PubChem CID139405179
Molecular FormulaC12H12Cl2IN3O2
Molecular Weight428.06 g/mol
Exact Mass426.94
IUPAC Nametert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cc(I)c2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H12Cl2IN3O2/c1-12(2,3)20-7(19)5-18-4-6(15)8-9(13)16-11(14)17-10(8)18/h4H,5H2,1-3H3
InChIKeyZGWDFBPZGKCQSJ-UHFFFAOYSA-N
XLogP3.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.06
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The IUPAC name of tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate (CID 139405179) is tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate is CC(C)(C)OC(=O)Cn1cc(I)c2c(Cl)nc(Cl)nc21.
What is the InChIKey of tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The InChIKey is ZGWDFBPZGKCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2IN3O2/c1-12(2,3)20-7(19)5-18-4-6(15)8-9(13)16-11(14)17-10(8)18/h4H,5H2,1-3H3.
What are the key properties of tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate?
tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate has a molecular weight of 428.06 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)acetate is sourced from PubChem (CID 139405179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).