2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one

C19H20FN3OS — CID 75546524

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(SCc2ccc(F)cc2)NC2C1NCC2c1ccccc1
InChIInChI=1S/C19H20FN3OS/c20-14-8-6-12(7-9-14)11-25-19-22-16-15(13-4-2-1-3-5-13)10-21-17(16)18(24)23-19/h1-9,15-17,19,21-22H,10-11H2,(H,23,24)
InChIKeyJHZQVIYPGBDYLP-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.19
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 75546524) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID75546524
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(SCc2ccc(F)cc2)NC2C1NCC2c1ccccc1
InChIInChI=1S/C19H20FN3OS/c20-14-8-6-12(7-9-14)11-25-19-22-16-15(13-4-2-1-3-5-13)10-21-17(16)18(24)23-19/h1-9,15-17,19,21-22H,10-11H2,(H,23,24)
InChIKeyJHZQVIYPGBDYLP-UHFFFAOYSA-N
XLogP2.19
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-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 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one (CID 75546524) is 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one is O=C1NC(SCc2ccc(F)cc2)NC2C1NCC2c1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JHZQVIYPGBDYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c20-14-8-6-12(7-9-14)11-25-19-22-16-15(13-4-2-1-3-5-13)10-21-17(16)18(24)23-19/h1-9,15-17,19,21-22H,10-11H2,(H,23,24).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 357.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 75546524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).