ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate

C15H12ClN3O2 — CID 23282758

IUPACethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2cc3c(Cl)ncnc3[nH]2)c1
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)10-5-3-4-9(6-10)12-7-11-13(16)17-8-18-14(11)19-12/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyGWDKTZHFCFZFQI-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.45
Rot. Bonds3

About ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate

ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate (PubChem CID 23282758) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
PubChem CID23282758
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Nameethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2cc3c(Cl)ncnc3[nH]2)c1
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)10-5-3-4-9(6-10)12-7-11-13(16)17-8-18-14(11)19-12/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyGWDKTZHFCFZFQI-UHFFFAOYSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
ethyl 4-chloroquinazoline-7-carboxylate
CID 71743581
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde;ethane;methoxymethane
CID 169204042
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
CID 140987862

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
The IUPAC name of ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate (CID 23282758) is ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate is CCOC(=O)c1cccc(-c2cc3c(Cl)ncnc3[nH]2)c1.
What is the InChIKey of ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
The InChIKey is GWDKTZHFCFZFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-2-21-15(20)10-5-3-4-9(6-10)12-7-11-13(16)17-8-18-14(11)19-12/h3-8H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate has a molecular weight of 301.73 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 23282758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).