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

C21H16Cl2FN3O — CID 139219388

IUPAC5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)cn(-c3ccc(F)cc3)c2ncn1CCCCl
InChIInChI=1S/C21H16Cl2FN3O/c22-10-1-11-26-13-25-20-19(21(26)28)18(14-2-4-15(23)5-3-14)12-27(20)17-8-6-16(24)7-9-17/h2-9,12-13H,1,10-11H2
InChIKeyHMVQAMLRBUAUTC-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.28
Rot. Bonds5

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

5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139219388) has the molecular formula C21H16Cl2FN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139219388
Molecular FormulaC21H16Cl2FN3O
Molecular Weight416.28 g/mol
Exact Mass415.07
IUPAC Name5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)cn(-c3ccc(F)cc3)c2ncn1CCCCl
InChIInChI=1S/C21H16Cl2FN3O/c22-10-1-11-26-13-25-20-19(21(26)28)18(14-2-4-15(23)5-3-14)12-27(20)17-8-6-16(24)7-9-17/h2-9,12-13H,1,10-11H2
InChIKeyHMVQAMLRBUAUTC-UHFFFAOYSA-N
XLogP5.28
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 139219388) is 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccc(Cl)cc3)cn(-c3ccc(F)cc3)c2ncn1CCCCl.
What is the InChIKey of 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HMVQAMLRBUAUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O/c22-10-1-11-26-13-25-20-19(21(26)28)18(14-2-4-15(23)5-3-14)12-27(20)17-8-6-16(24)7-9-17/h2-9,12-13H,1,10-11H2.
What are the key properties of 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 416.28 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(3-chloropropyl)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139219388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).