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

C29H30N4O7S — CID 135417519

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

8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135417519) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135417519
• Molecular Formula: C29H30N4O7S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.18
• IUPAC Name: 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: COc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c32)cc1OC
• InChI: InChI=1S/C29H30N4O7S/c1-29(2)12-18-24(19(34)13-29)23(17-10-21(39-4)22(40-5)11-20(17)38-3)25-26(30-18)31-28(32-27(25)35)41-14-15-6-8-16(9-7-15)33(36)37/h6-11,23H,12-14H2,1-5H3,(H2,30,31,32,35)
• InChIKey: LMLZKNCZKAWPOR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 145.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135417519) is 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c32)cc1OC.

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

The InChIKey is LMLZKNCZKAWPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7S/c1-29(2)12-18-24(19(34)13-29)23(17-10-21(39-4)22(40-5)11-20(17)38-3)25-26(30-18)31-28(32-27(25)35)41-14-15-6-8-16(9-7-15)33(36)37/h6-11,23H,12-14H2,1-5H3,(H2,30,31,32,35).

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

8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 578.65 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135417519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).