ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate

C11H12ClN3O2 — CID 139235810

IUPACethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate
SMILESCCOC(=O)C(C)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C11H12ClN3O2/c1-3-17-11(16)7(2)15-5-4-8-9(12)13-6-14-10(8)15/h4-7H,3H2,1-2H3
InChIKeyKFMGHTCGGXDOHX-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.21
Rot. Bonds3

About ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate

ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate (PubChem CID 139235810) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate
PubChem CID139235810
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Nameethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate
SMILESCCOC(=O)C(C)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C11H12ClN3O2/c1-3-17-11(16)7(2)15-5-4-8-9(12)13-6-14-10(8)15/h4-7H,3H2,1-2H3
InChIKeyKFMGHTCGGXDOHX-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
The IUPAC name of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate (CID 139235810) is ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
The canonical SMILES for ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate is CCOC(=O)C(C)n1ccc2c(Cl)ncnc21.
What is the InChIKey of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
The InChIKey is KFMGHTCGGXDOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-3-17-11(16)7(2)15-5-4-8-9(12)13-6-14-10(8)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate?
ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate has a molecular weight of 253.69 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)propanoate is sourced from PubChem (CID 139235810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).