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

C28H27ClFN3O4S — CID 136799631

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

(5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136799631) has the molecular formula C28H27ClFN3O4S and a molecular weight of 556.06 g/mol. Its IUPAC name is (5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 136799631
• Molecular Formula: C28H27ClFN3O4S
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.14
• IUPAC Name: (5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-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)cc4Cl)[nH]c(=O)c32)c1OC
• InChI: InChI=1S/C28H27ClFN3O4S/c1-28(2)11-18-22(19(34)12-28)21(16-6-5-7-20(36-3)24(16)37-4)23-25(31-18)32-27(33-26(23)35)38-13-14-8-9-15(30)10-17(14)29/h5-10,21H,11-13H2,1-4H3,(H2,31,32,33,35)/t21-/m0/s1
• InChIKey: NYXUMAQPFUXCEG-NRFANRHFSA-N
• XLogP: 6.07
• 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	556.06
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136799631) is (5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for (5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-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)cc4Cl)[nH]c(=O)c32)c1OC.

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

The InChIKey is NYXUMAQPFUXCEG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27ClFN3O4S/c1-28(2)11-18-22(19(34)12-28)21(16-6-5-7-20(36-3)24(16)37-4)23-25(31-18)32-27(33-26(23)35)38-13-14-8-9-15(30)10-17(14)29/h5-10,21H,11-13H2,1-4H3,(H2,31,32,33,35)/t21-/m0/s1.

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

(5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 556.06 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136799631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).