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

C12H13Cl2N3O2 — CID 118053065

IUPACtert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H13Cl2N3O2/c1-12(2,3)19-8(18)6-17-5-4-7-9(13)15-11(14)16-10(7)17/h4-5H,6H2,1-3H3
InChIKeyRBFZRZXDDYDFKL-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.08
Rot. Bonds2

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

tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate (PubChem CID 118053065) has the molecular formula C12H13Cl2N3O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
PubChem CID118053065
Molecular FormulaC12H13Cl2N3O2
Molecular Weight302.16 g/mol
Exact Mass301.04
IUPAC Nametert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H13Cl2N3O2/c1-12(2,3)19-8(18)6-17-5-4-7-9(13)15-11(14)16-10(7)17/h4-5H,6H2,1-3H3
InChIKeyRBFZRZXDDYDFKL-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The IUPAC name of tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate (CID 118053065) is tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate is CC(C)(C)OC(=O)Cn1ccc2c(Cl)nc(Cl)nc21.
What is the InChIKey of tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The InChIKey is RBFZRZXDDYDFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2/c1-12(2,3)19-8(18)6-17-5-4-7-9(13)15-11(14)16-10(7)17/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate has a molecular weight of 302.16 g/mol, XLogP of 3.08, 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-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate is sourced from PubChem (CID 118053065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).