2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C24H20FN3O2S — CID 135454516

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccccc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2
InChIInChI=1S/C24H20FN3O2S/c25-16-10-5-4-9-15(16)13-31-24-27-22-21(23(30)28-24)19(14-7-2-1-3-8-14)20-17(26-22)11-6-12-18(20)29/h1-5,7-10,19H,6,11-13H2,(H2,26,27,28,30)
InChIKeyFNEAMGRDWADKJD-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.77
Rot. Bonds4

About 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135454516) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135454516
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccccc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2
InChIInChI=1S/C24H20FN3O2S/c25-16-10-5-4-9-15(16)13-31-24-27-22-21(23(30)28-24)19(14-7-2-1-3-8-14)20-17(26-22)11-6-12-18(20)29/h1-5,7-10,19H,6,11-13H2,(H2,26,27,28,30)
InChIKeyFNEAMGRDWADKJD-UHFFFAOYSA-N
XLogP4.77
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135454516) is 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1C(c1ccccc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is FNEAMGRDWADKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c25-16-10-5-4-9-15(16)13-31-24-27-22-21(23(30)28-24)19(14-7-2-1-3-8-14)20-17(26-22)11-6-12-18(20)29/h1-5,7-10,19H,6,11-13H2,(H2,26,27,28,30).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 433.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135454516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).