2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C25H24FN3O3S — CID 135712316

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)o1
InChIInChI=1S/C25H24FN3O3S/c1-13-4-9-18(32-13)20-19-16(10-25(2,3)11-17(19)30)27-22-21(20)23(31)29-24(28-22)33-12-14-5-7-15(26)8-6-14/h4-9,20H,10-12H2,1-3H3,(H2,27,28,29,31)
InChIKeyXWSUTYVBZBRNKK-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.30
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135712316) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135712316
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)o1
InChIInChI=1S/C25H24FN3O3S/c1-13-4-9-18(32-13)20-19-16(10-25(2,3)11-17(19)30)27-22-21(20)23(31)29-24(28-22)33-12-14-5-7-15(26)8-6-14/h4-9,20H,10-12H2,1-3H3,(H2,27,28,29,31)
InChIKeyXWSUTYVBZBRNKK-UHFFFAOYSA-N
XLogP5.30
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135712316) is 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)o1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is XWSUTYVBZBRNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-13-4-9-18(32-13)20-19-16(10-25(2,3)11-17(19)30)27-22-21(20)23(31)29-24(28-22)33-12-14-5-7-15(26)8-6-14/h4-9,20H,10-12H2,1-3H3,(H2,27,28,29,31).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 465.55 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135712316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).