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

C30H33N3O4S — CID 136761923

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

(5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136761923) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is (5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 136761923
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: (5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-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(SCc4ccc(C)cc4C)[nH]c(=O)c32)cc1OC
• InChI: InChI=1S/C30H33N3O4S/c1-16-7-8-19(17(2)11-16)15-38-29-32-27-26(28(35)33-29)24(18-9-10-22(36-5)23(12-18)37-6)25-20(31-27)13-30(3,4)14-21(25)34/h7-12,24H,13-15H2,1-6H3,(H2,31,32,33,35)/t24-/m1/s1
• InChIKey: OWWPQBFKBXNUOQ-XMMPIXPASA-N
• XLogP: 5.90
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136761923) is (5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for (5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-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(SCc4ccc(C)cc4C)[nH]c(=O)c32)cc1OC.

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

The InChIKey is OWWPQBFKBXNUOQ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-16-7-8-19(17(2)11-16)15-38-29-32-27-26(28(35)33-29)24(18-9-10-22(36-5)23(12-18)37-6)25-20(31-27)13-30(3,4)14-21(25)34/h7-12,24H,13-15H2,1-6H3,(H2,31,32,33,35)/t24-/m1/s1.

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

(5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 531.68 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136761923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).