2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one

C25H32N4O6S — CID 135965883

About 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one (PubChem CID 135965883) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one
• PubChem CID: 135965883
• Molecular Formula: C25H32N4O6S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one
• SMILES: CCCc1c(OC)cc(O)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C25H32N4O6S/c1-5-7-17-21(34-4)15-19(30)22-23(17)26-24(27-25(22)31)18-14-16(8-9-20(18)35-6-2)36(32,33)29-12-10-28(3)11-13-29/h8-9,14-15,30H,5-7,10-13H2,1-4H3,(H,26,27,31)
• InChIKey: DTEATUMPIBRIJJ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one?

The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one (CID 135965883) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one is CCCc1c(OC)cc(O)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.

What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one?

The InChIKey is DTEATUMPIBRIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-5-7-17-21(34-4)15-19(30)22-23(17)26-24(27-25(22)31)18-14-16(8-9-20(18)35-6-2)36(32,33)29-12-10-28(3)11-13-29/h8-9,14-15,30H,5-7,10-13H2,1-4H3,(H,26,27,31).

What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one?

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one has a molecular weight of 516.62 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-hydroxy-7-methoxy-8-propyl-3H-quinazolin-4-one is sourced from PubChem (CID 135965883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).