8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C25H28N4O6S — CID 135405589

About 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405589) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135405589
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: CC(C)CCSc1nc2c(c(=O)[nH]1)C(c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C25H28N4O6S/c1-12(2)5-6-36-24-27-22-21(23(31)28-24)19(20-14(26-22)9-25(3,4)10-16(20)30)13-7-17-18(35-11-34-17)8-15(13)29(32)33/h7-8,12,19H,5-6,9-11H2,1-4H3,(H2,26,27,28,31)
• InChIKey: NRKCAXJKBBHXIR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 136.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135405589) is 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC(C)CCSc1nc2c(c(=O)[nH]1)C(c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is NRKCAXJKBBHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-12(2)5-6-36-24-27-22-21(23(31)28-24)19(20-14(26-22)9-25(3,4)10-16(20)30)13-7-17-18(35-11-34-17)8-15(13)29(32)33/h7-8,12,19H,5-6,9-11H2,1-4H3,(H2,26,27,28,31).

What are the key properties of 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 512.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(6-nitro-1,3-benzodioxol-5-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).