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

C24H19BrN4O4S — CID 136714282

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

(5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136714282) has the molecular formula C24H19BrN4O4S and a molecular weight of 539.41 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 136714282
• Molecular Formula: C24H19BrN4O4S
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.03
• IUPAC Name: (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• SMILES: O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c(nc(SCc3cccc([N+](=O)[O-])c3)[nH]c1=O)N2
• InChI: InChI=1S/C24H19BrN4O4S/c25-15-9-7-14(8-10-15)19-20-17(5-2-6-18(20)30)26-22-21(19)23(31)28-24(27-22)34-12-13-3-1-4-16(11-13)29(32)33/h1,3-4,7-11,19H,2,5-6,12H2,(H2,26,27,28,31)/t19-/m1/s1
• InChIKey: BCDWTAMXNYJAIV-LJQANCHMSA-N
• XLogP: 5.30
• TPSA: 117.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 136714282) is (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)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([N+](=O)[O-])c3)[nH]c1=O)N2.

What is the InChIKey of (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is BCDWTAMXNYJAIV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H19BrN4O4S/c25-15-9-7-14(8-10-15)19-20-17(5-2-6-18(20)30)26-22-21(19)23(31)28-24(27-22)34-12-13-3-1-4-16(11-13)29(32)33/h1,3-4,7-11,19H,2,5-6,12H2,(H2,26,27,28,31)/t19-/m1/s1.

What are the key properties of (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

(5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 539.41 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-bromophenyl)-2-[(3-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136714282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).