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

C24H19BrFN3O2S — CID 136714274

IUPAC(5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(nc(SCc3cccc(F)c3)[nH]c1=O)N2
InChIInChI=1S/C24H19BrFN3O2S/c25-15-9-7-14(8-10-15)19-20-17(5-2-6-18(20)30)27-22-21(19)23(31)29-24(28-22)32-12-13-3-1-4-16(26)11-13/h1,3-4,7-11,19H,2,5-6,12H2,(H2,27,28,29,31)/t19-/m0/s1
InChIKeyDZHLJNSYYPPRFY-IBGZPJMESA-N
MW512.40 g/mol
LogP5.53
Rot. Bonds4

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

(5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136714274) has the molecular formula C24H19BrFN3O2S and a molecular weight of 512.40 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136714274
Molecular FormulaC24H19BrFN3O2S
Molecular Weight512.40 g/mol
Exact Mass511.04
IUPAC Name(5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(nc(SCc3cccc(F)c3)[nH]c1=O)N2
InChIInChI=1S/C24H19BrFN3O2S/c25-15-9-7-14(8-10-15)19-20-17(5-2-6-18(20)30)27-22-21(19)23(31)29-24(28-22)32-12-13-3-1-4-16(26)11-13/h1,3-4,7-11,19H,2,5-6,12H2,(H2,27,28,29,31)/t19-/m0/s1
InChIKeyDZHLJNSYYPPRFY-IBGZPJMESA-N
XLogP5.53
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136714282
2-benzylsulfanyl-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135439222
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135535013
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135935241
(5R)-2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136772240
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
(5S)-5-(4-fluorophenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761941
(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
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-amino-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135930675

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 136714274) is (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(nc(SCc3cccc(F)c3)[nH]c1=O)N2.
What is the InChIKey of (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is DZHLJNSYYPPRFY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19BrFN3O2S/c25-15-9-7-14(8-10-15)19-20-17(5-2-6-18(20)30)27-22-21(19)23(31)29-24(28-22)32-12-13-3-1-4-16(26)11-13/h1,3-4,7-11,19H,2,5-6,12H2,(H2,27,28,29,31)/t19-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 512.40 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136714274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).