(5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C27H26N4O5S — CID 136714288

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

(5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136714288) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 136714288
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc([N+](=O)[O-])c4)[nH]c(=O)c32)cc1
• InChI: InChI=1S/C27H26N4O5S/c1-27(2)12-19-22(20(32)13-27)21(16-7-9-18(36-3)10-8-16)23-24(28-19)29-26(30-25(23)33)37-14-15-5-4-6-17(11-15)31(34)35/h4-11,21H,12-14H2,1-3H3,(H2,28,29,30,33)/t21-/m1/s1
• InChIKey: FFWHPRQGTBZSDE-OAQYLSRUSA-N
• XLogP: 5.18
• TPSA: 127.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136714288) is (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc([N+](=O)[O-])c4)[nH]c(=O)c32)cc1.

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

The InChIKey is FFWHPRQGTBZSDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-27(2)12-19-22(20(32)13-27)21(16-7-9-18(36-3)10-8-16)23-24(28-19)29-26(30-25(23)33)37-14-15-5-4-6-17(11-15)31(34)35/h4-11,21H,12-14H2,1-3H3,(H2,28,29,30,33)/t21-/m1/s1.

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

(5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 518.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136714288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).