5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C23H26IN3O4S — CID 135535178

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

5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535178) has the molecular formula C23H26IN3O4S and a molecular weight of 567.45 g/mol. Its IUPAC name is 5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135535178
• Molecular Formula: C23H26IN3O4S
• Molecular Weight: 567.45 g/mol
• Exact Mass: 567.07
• IUPAC Name: 5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: CCCSc1nc2c(c(=O)[nH]1)C(c1cc(I)c(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C23H26IN3O4S/c1-5-6-32-22-26-20-18(21(30)27-22)16(11-7-12(24)19(29)15(8-11)31-4)17-13(25-20)9-23(2,3)10-14(17)28/h7-8,16,29H,5-6,9-10H2,1-4H3,(H2,25,26,27,30)
• InChIKey: IRLDBDCZBAYJLP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.45
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135535178) is 5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for 5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCCSc1nc2c(c(=O)[nH]1)C(c1cc(I)c(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is IRLDBDCZBAYJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O4S/c1-5-6-32-22-26-20-18(21(30)27-22)16(11-7-12(24)19(29)15(8-11)31-4)17-13(25-20)9-23(2,3)10-14(17)28/h7-8,16,29H,5-6,9-10H2,1-4H3,(H2,25,26,27,30).

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

5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 567.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).