7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one

C20H14Cl2FN3O — CID 139219390

IUPAC7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cnc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C20H14Cl2FN3O/c1-2-25-11-24-19-18(20(25)27)15(12-3-5-13(21)6-4-12)10-26(19)14-7-8-17(23)16(22)9-14/h3-11H,2H2,1H3
InChIKeyLSTMCOXLSVIZCD-UHFFFAOYSA-N
MW402.26 g/mol
LogP5.32
Rot. Bonds3

About 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one

7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139219390) has the molecular formula C20H14Cl2FN3O and a molecular weight of 402.26 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139219390
Molecular FormulaC20H14Cl2FN3O
Molecular Weight402.26 g/mol
Exact Mass401.05
IUPAC Name7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cnc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C20H14Cl2FN3O/c1-2-25-11-24-19-18(20(25)27)15(12-3-5-13(21)6-4-12)10-26(19)14-7-8-17(23)16(22)9-14/h3-11H,2H2,1H3
InChIKeyLSTMCOXLSVIZCD-UHFFFAOYSA-N
XLogP5.32
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one (CID 139219390) is 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one is CCn1cnc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is LSTMCOXLSVIZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O/c1-2-25-11-24-19-18(20(25)27)15(12-3-5-13(21)6-4-12)10-26(19)14-7-8-17(23)16(22)9-14/h3-11H,2H2,1H3.
What are the key properties of 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one?
7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 402.26 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-ethylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139219390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).