2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C27H26FN3O2S — CID 135464447

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H26FN3O2S/c1-15(2)16-10-12-17(13-11-16)22-23-20(8-5-9-21(23)32)29-25-24(22)26(33)31-27(30-25)34-14-18-6-3-4-7-19(18)28/h3-4,6-7,10-13,15,22H,5,8-9,14H2,1-2H3,(H2,29,30,31,33)
InChIKeyBPLUCKHCRJXTLE-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.89
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135464447) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135464447
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H26FN3O2S/c1-15(2)16-10-12-17(13-11-16)22-23-20(8-5-9-21(23)32)29-25-24(22)26(33)31-27(30-25)34-14-18-6-3-4-7-19(18)28/h3-4,6-7,10-13,15,22H,5,8-9,14H2,1-2H3,(H2,29,30,31,33)
InChIKeyBPLUCKHCRJXTLE-UHFFFAOYSA-N
XLogP5.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135464447) is 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CC(C)c1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is BPLUCKHCRJXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-15(2)16-10-12-17(13-11-16)22-23-20(8-5-9-21(23)32)29-25-24(22)26(33)31-27(30-25)34-14-18-6-3-4-7-19(18)28/h3-4,6-7,10-13,15,22H,5,8-9,14H2,1-2H3,(H2,29,30,31,33).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 475.59 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135464447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).