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

C24H19ClFN3O2S — CID 135935241

IUPAC(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2
InChIInChI=1S/C24H19ClFN3O2S/c25-16-8-2-1-5-14(16)12-32-24-28-22-21(23(31)29-24)19(13-6-3-7-15(26)11-13)20-17(27-22)9-4-10-18(20)30/h1-3,5-8,11,19H,4,9-10,12H2,(H2,27,28,29,31)/t19-/m1/s1
InChIKeyOIAZJOCLDUCKSS-LJQANCHMSA-N
MW467.95 g/mol
LogP5.42
Rot. Bonds4

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

(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135935241) has the molecular formula C24H19ClFN3O2S and a molecular weight of 467.95 g/mol. Its IUPAC name is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135935241
Molecular FormulaC24H19ClFN3O2S
Molecular Weight467.95 g/mol
Exact Mass467.09
IUPAC Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2
InChIInChI=1S/C24H19ClFN3O2S/c25-16-8-2-1-5-14(16)12-32-24-28-22-21(23(31)29-24)19(13-6-3-7-15(26)11-13)20-17(27-22)9-4-10-18(20)30/h1-3,5-8,11,19H,4,9-10,12H2,(H2,27,28,29,31)/t19-/m1/s1
InChIKeyOIAZJOCLDUCKSS-LJQANCHMSA-N
XLogP5.42
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

2-benzylsulfanyl-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135439222
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136862502
2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261332
(5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136714274
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135443243
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
(5S)-2-benzylsulfanyl-5-(3-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935371
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135572462
2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135518923
(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136743628
5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135535013

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135935241) is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2.
What is the InChIKey of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is OIAZJOCLDUCKSS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H19ClFN3O2S/c25-16-8-2-1-5-14(16)12-32-24-28-22-21(23(31)29-24)19(13-6-3-7-15(26)11-13)20-17(27-22)9-4-10-18(20)30/h1-3,5-8,11,19H,4,9-10,12H2,(H2,27,28,29,31)/t19-/m1/s1.
What are the key properties of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 467.95 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135935241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).