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

C21H17ClFN3O — CID 139219380

IUPAC7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCn1cnc2c(c(-c3ccccc3)cn2-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C21H17ClFN3O/c1-2-10-25-13-24-20-19(21(25)27)16(14-6-4-3-5-7-14)12-26(20)15-8-9-18(23)17(22)11-15/h3-9,11-13H,2,10H2,1H3
InChIKeyRCUQQLYMGNTASJ-UHFFFAOYSA-N
MW381.84 g/mol
LogP5.06
Rot. Bonds4

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

7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139219380) has the molecular formula C21H17ClFN3O and a molecular weight of 381.84 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139219380
Molecular FormulaC21H17ClFN3O
Molecular Weight381.84 g/mol
Exact Mass381.10
IUPAC Name7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCn1cnc2c(c(-c3ccccc3)cn2-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C21H17ClFN3O/c1-2-10-25-13-24-20-19(21(25)27)16(14-6-4-3-5-7-14)12-26(20)15-8-9-18(23)17(22)11-15/h3-9,11-13H,2,10H2,1H3
InChIKeyRCUQQLYMGNTASJ-UHFFFAOYSA-N
XLogP5.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.84
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one (CID 139219380) is 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one is CCCn1cnc2c(c(-c3ccccc3)cn2-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RCUQQLYMGNTASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O/c1-2-10-25-13-24-20-19(21(25)27)16(14-6-4-3-5-7-14)12-26(20)15-8-9-18(23)17(22)11-15/h3-9,11-13H,2,10H2,1H3.
What are the key properties of 7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one?
7-(3-chloro-4-fluorophenyl)-5-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 381.84 g/mol, XLogP of 5.06, 4 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-phenyl-3-propylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139219380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).