ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate

C16H13Cl2N3O2 — CID 89166694

IUPACethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Cl)c2c(Cl)ncnc21
InChIInChI=1S/C16H13Cl2N3O2/c1-2-23-13(22)8-21-7-11(10-5-3-4-6-12(10)17)14-15(18)19-9-20-16(14)21/h3-7,9H,2,8H2,1H3
InChIKeyLMCMTFUKBAEJEX-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.97
Rot. Bonds4

About ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate

ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate (PubChem CID 89166694) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
PubChem CID89166694
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Nameethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccccc2Cl)c2c(Cl)ncnc21
InChIInChI=1S/C16H13Cl2N3O2/c1-2-23-13(22)8-21-7-11(10-5-3-4-6-12(10)17)14-15(18)19-9-20-16(14)21/h3-7,9H,2,8H2,1H3
InChIKeyLMCMTFUKBAEJEX-UHFFFAOYSA-N
XLogP3.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate (CID 89166694) is ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate is CCOC(=O)Cn1cc(-c2ccccc2Cl)c2c(Cl)ncnc21.
What is the InChIKey of ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
The InChIKey is LMCMTFUKBAEJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c1-2-23-13(22)8-21-7-11(10-5-3-4-6-12(10)17)14-15(18)19-9-20-16(14)21/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate?
ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate has a molecular weight of 350.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate is sourced from PubChem (CID 89166694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).