2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

C19H19FN2O2S — CID 8875394

IUPAC2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cc2c(c(CSC3=NCCCN3)c1)O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C19H19FN2O2S/c20-16-9-14-11-23-18(13-5-2-1-3-6-13)24-17(14)15(10-16)12-25-19-21-7-4-8-22-19/h1-3,5-6,9-10,18H,4,7-8,11-12H2,(H,21,22)/t18-/m0/s1
InChIKeyJDHCLOLPZNHCOI-SFHVURJKSA-N
MW358.44 g/mol
LogP4.02
Rot. Bonds3

About 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 8875394) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID8875394
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cc2c(c(CSC3=NCCCN3)c1)O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C19H19FN2O2S/c20-16-9-14-11-23-18(13-5-2-1-3-6-13)24-17(14)15(10-16)12-25-19-21-7-4-8-22-19/h1-3,5-6,9-10,18H,4,7-8,11-12H2,(H,21,22)/t18-/m0/s1
InChIKeyJDHCLOLPZNHCOI-SFHVURJKSA-N
XLogP4.02
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 8875394) is 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is Fc1cc2c(c(CSC3=NCCCN3)c1)O[C@@H](c1ccccc1)OC2.
What is the InChIKey of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is JDHCLOLPZNHCOI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c20-16-9-14-11-23-18(13-5-2-1-3-6-13)24-17(14)15(10-16)12-25-19-21-7-4-8-22-19/h1-3,5-6,9-10,18H,4,7-8,11-12H2,(H,21,22)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 358.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 8875394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).