5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C26H26N4O2S — CID 51045351

About 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 51045351) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 51045351
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• SMILES: CCN(Cc1ccccc1)c1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-2-30(15-16-7-4-3-5-8-16)18-13-11-17(12-14-18)21-22-19(9-6-10-20(22)31)27-24-23(21)25(32)29-26(33)28-24/h3-5,7-8,11-14,21H,2,6,9-10,15H2,1H3,(H3,27,28,29,32,33)
• InChIKey: QQEMCQOTIDCHCM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 51045351) is 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCN(Cc1ccccc1)c1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1.

What is the InChIKey of 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is QQEMCQOTIDCHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-2-30(15-16-7-4-3-5-8-16)18-13-11-17(12-14-18)21-22-19(9-6-10-20(22)31)27-24-23(21)25(32)29-26(33)28-24/h3-5,7-8,11-14,21H,2,6,9-10,15H2,1H3,(H3,27,28,29,32,33).

What are the key properties of 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 458.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[benzyl(ethyl)amino]phenyl]-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 51045351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).