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

C25H31N3O2S — CID 135712376

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

8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135712376) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135712376
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: CCCCCSc1nc2c(c(=O)[nH]1)C(c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C25H31N3O2S/c1-5-6-7-11-31-24-27-22-21(23(30)28-24)19(16-10-8-9-15(2)12-16)20-17(26-22)13-25(3,4)14-18(20)29/h8-10,12,19H,5-7,11,13-14H2,1-4H3,(H2,26,27,28,30)
• InChIKey: JFOPNHTVELTTSK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135712376) is 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCCCCSc1nc2c(c(=O)[nH]1)C(c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is JFOPNHTVELTTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-6-7-11-31-24-27-22-21(23(30)28-24)19(16-10-8-9-15(2)12-16)20-17(26-22)13-25(3,4)14-18(20)29/h8-10,12,19H,5-7,11,13-14H2,1-4H3,(H2,26,27,28,30).

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

8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 437.61 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135712376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).