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

C24H19ClN4O4S — CID 86261332

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

2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 86261332) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 86261332
• Molecular Formula: C24H19ClN4O4S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.08
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• SMILES: O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2
• InChI: InChI=1S/C24H19ClN4O4S/c25-16-5-2-1-4-14(16)12-34-24-27-22-21(23(31)28-24)19(13-8-10-15(11-9-13)29(32)33)20-17(26-22)6-3-7-18(20)30/h1-2,4-5,8-11,19H,3,6-7,12H2,(H2,26,27,28,31)
• InChIKey: VPTKZRNWVNQRSS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 117.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 86261332) is 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is VPTKZRNWVNQRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c25-16-5-2-1-4-14(16)12-34-24-27-22-21(23(31)28-24)19(13-8-10-15(11-9-13)29(32)33)20-17(26-22)6-3-7-18(20)30/h1-2,4-5,8-11,19H,3,6-7,12H2,(H2,26,27,28,31).

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 494.96 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 86261332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).