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

C24H19F2N3O2S — CID 135456852

IUPAC5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2
InChIInChI=1S/C24H19F2N3O2S/c25-15-10-8-13(9-11-15)19-20-17(6-3-7-18(20)30)27-22-21(19)23(31)29-24(28-22)32-12-14-4-1-2-5-16(14)26/h1-2,4-5,8-11,19H,3,6-7,12H2,(H2,27,28,29,31)
InChIKeyGQLRWAWLNKMJHJ-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.90
Rot. Bonds4

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

5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135456852) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135456852
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2
InChIInChI=1S/C24H19F2N3O2S/c25-15-10-8-13(9-11-15)19-20-17(6-3-7-18(20)30)27-22-21(19)23(31)29-24(28-22)32-12-14-4-1-2-5-16(14)26/h1-2,4-5,8-11,19H,3,6-7,12H2,(H2,27,28,29,31)
InChIKeyGQLRWAWLNKMJHJ-UHFFFAOYSA-N
XLogP4.90
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione 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 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135456852) is 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1C(c1ccc(F)cc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is GQLRWAWLNKMJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c25-15-10-8-13(9-11-15)19-20-17(6-3-7-18(20)30)27-22-21(19)23(31)29-24(28-22)32-12-14-4-1-2-5-16(14)26/h1-2,4-5,8-11,19H,3,6-7,12H2,(H2,27,28,29,31).
What are the key properties of 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 451.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135456852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).