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

C29H30FN3O5S — CID 135712325

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

2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135712325) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135712325
• Molecular Formula: C29H30FN3O5S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.19
• IUPAC Name: 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-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(F)cc4)[nH]c(=O)c32)cc(OC)c1OC
• InChI: InChI=1S/C29H30FN3O5S/c1-29(2)12-18-23(19(34)13-29)22(16-10-20(36-3)25(38-5)21(11-16)37-4)24-26(31-18)32-28(33-27(24)35)39-14-15-6-8-17(30)9-7-15/h6-11,22H,12-14H2,1-5H3,(H2,31,32,33,35)
• InChIKey: HCDCHIJHVKOFSG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135712325) is 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-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(F)cc4)[nH]c(=O)c32)cc(OC)c1OC.

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

The InChIKey is HCDCHIJHVKOFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-29(2)12-18-23(19(34)13-29)22(16-10-20(36-3)25(38-5)21(11-16)37-4)24-26(31-18)32-28(33-27(24)35)39-14-15-6-8-17(30)9-7-15/h6-11,22H,12-14H2,1-5H3,(H2,31,32,33,35).

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

2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 551.64 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135712325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).