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

C26H23FN4O4S — CID 135418845

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

2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135418845) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135418845
• Molecular Formula: C26H23FN4O4S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1C2c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H23FN4O4S/c1-26(2)11-17-21(19(32)12-26)20(15-8-4-6-10-18(15)31(34)35)22-23(28-17)29-25(30-24(22)33)36-13-14-7-3-5-9-16(14)27/h3-10,20H,11-13H2,1-2H3,(H2,28,29,30,33)
• InChIKey: ZWTKZYFDOZEYQP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 117.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.31
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-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135418845) is 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1C2c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is ZWTKZYFDOZEYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-26(2)11-17-21(19(32)12-26)20(15-8-4-6-10-18(15)31(34)35)22-23(28-17)29-25(30-24(22)33)36-13-14-7-3-5-9-16(14)27/h3-10,20H,11-13H2,1-2H3,(H2,28,29,30,33).

What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 506.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135418845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).