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

C28H28FN3O4S — CID 136878422

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

(5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136878422) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is (5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 136878422
• Molecular Formula: C28H28FN3O4S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.18
• IUPAC Name: (5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c1OC
• InChI: InChI=1S/C28H28FN3O4S/c1-28(2)12-18-22(19(33)13-28)21(17-6-5-7-20(35-3)24(17)36-4)23-25(30-18)31-27(32-26(23)34)37-14-15-8-10-16(29)11-9-15/h5-11,21H,12-14H2,1-4H3,(H2,30,31,32,34)/t21-/m1/s1
• InChIKey: FHTNXEQYNMFTAO-OAQYLSRUSA-N
• XLogP: 5.42
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136878422) is (5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)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-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for (5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c1OC.

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

The InChIKey is FHTNXEQYNMFTAO-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-28(2)12-18-22(19(33)13-28)21(17-6-5-7-20(35-3)24(17)36-4)23-25(30-18)31-27(32-26(23)34)37-14-15-8-10-16(29)11-9-15/h5-11,21H,12-14H2,1-4H3,(H2,30,31,32,34)/t21-/m1/s1.

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

(5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 521.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136878422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).