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

C21H17ClFN3O — CID 139219387

IUPAC5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)n1cnc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17ClFN3O/c1-13(2)26-12-24-20-19(21(26)27)18(14-3-5-15(22)6-4-14)11-25(20)17-9-7-16(23)8-10-17/h3-13H,1-2H3
InChIKeySPICPOPJAQVTAB-UHFFFAOYSA-N
MW381.84 g/mol
LogP5.23
Rot. Bonds3

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

5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139219387) has the molecular formula C21H17ClFN3O and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139219387
Molecular FormulaC21H17ClFN3O
Molecular Weight381.84 g/mol
Exact Mass381.10
IUPAC Name5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)n1cnc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17ClFN3O/c1-13(2)26-12-24-20-19(21(26)27)18(14-3-5-15(22)6-4-14)11-25(20)17-9-7-16(23)8-10-17/h3-13H,1-2H3
InChIKeySPICPOPJAQVTAB-UHFFFAOYSA-N
XLogP5.23
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.84
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one (CID 139219387) is 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one is CC(C)n1cnc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(F)cc2)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SPICPOPJAQVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O/c1-13(2)26-12-24-20-19(21(26)27)18(14-3-5-15(22)6-4-14)11-25(20)17-9-7-16(23)8-10-17/h3-13H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 381.84 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139219387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).