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

C29H31N3O5S — CID 135535229

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

5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535229) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135535229
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: 5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc(OC)c1O
• InChI: InChI=1S/C29H31N3O5S/c1-15-6-8-16(9-7-15)14-38-28-31-26-24(27(35)32-28)22(17-10-20(36-4)25(34)21(11-17)37-5)23-18(30-26)12-29(2,3)13-19(23)33/h6-11,22,34H,12-14H2,1-5H3,(H2,30,31,32,35)
• InChIKey: ZHXIOCQFKBPFNV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135535229) is 5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for 5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc(OC)c1O.

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

The InChIKey is ZHXIOCQFKBPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-15-6-8-16(9-7-15)14-38-28-31-26-24(27(35)32-28)22(17-10-20(36-4)25(34)21(11-17)37-5)23-18(30-26)12-29(2,3)13-19(23)33/h6-11,22,34H,12-14H2,1-5H3,(H2,30,31,32,35).

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

5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 533.65 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).