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

C23H29N3O3S — CID 135712370

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

8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135712370) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135712370
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: CCCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C23H29N3O3S/c1-5-6-7-10-30-22-25-20-19(21(28)26-22)18(16-9-8-13(2)29-16)17-14(24-20)11-23(3,4)12-15(17)27/h8-9,18H,5-7,10-12H2,1-4H3,(H2,24,25,26,28)
• InChIKey: NDWFBROZEWKGRB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135712370) is 8,8-dimethyl-5-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is NDWFBROZEWKGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-5-6-7-10-30-22-25-20-19(21(28)26-22)18(16-9-8-13(2)29-16)17-14(24-20)11-23(3,4)12-15(17)27/h8-9,18H,5-7,10-12H2,1-4H3,(H2,24,25,26,28).

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

8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 427.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135712370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).