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

C26H22Cl2N4O4S — CID 135417520

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

5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135417520) has the molecular formula C26H22Cl2N4O4S and a molecular weight of 557.46 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135417520
• Molecular Formula: C26H22Cl2N4O4S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 556.07
• IUPAC Name: 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1C2c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H22Cl2N4O4S/c1-26(2)10-18-21(19(33)11-26)20(14-5-8-16(27)17(28)9-14)22-23(29-18)30-25(31-24(22)34)37-12-13-3-6-15(7-4-13)32(35)36/h3-9,20H,10-12H2,1-2H3,(H2,29,30,31,34)
• InChIKey: BLGVFUSDQUXYAK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 117.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	6.48
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 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135417520) is 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1C2c1ccc(Cl)c(Cl)c1.

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

The InChIKey is BLGVFUSDQUXYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4S/c1-26(2)10-18-21(19(33)11-26)20(14-5-8-16(27)17(28)9-14)22-23(29-18)30-25(31-24(22)34)37-12-13-3-6-15(7-4-13)32(35)36/h3-9,20H,10-12H2,1-2H3,(H2,29,30,31,34).

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

5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 557.46 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135417520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).