KQJIGZXXPISLLT-UHFFFAOYSA-N

C₂₀H₂₁BrN₄O₃S₂ — CID 59682985

About KQJIGZXXPISLLT-UHFFFAOYSA-N

KQJIGZXXPISLLT-UHFFFAOYSA-N (PubChem CID 59682985) has the molecular formula C₂₀H₂₁BrN₄O₃S₂ and a molecular weight of 509.45 g/mol. Its IUPAC name is N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: KQJIGZXXPISLLT-UHFFFAOYSA-N
• PubChem CID: 59682985
• Molecular Formula: C₂₀H₂₁BrN₄O₃S₂
• Molecular Weight: 509.45 g/mol
• Exact Mass: 508.02
• IUPAC Name: N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide
• SMILES: COc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(NS(C)(=O)=O)CN=C32)cc1
• InChI: InChI=1S/C20H21BrN4O3S2/c1-28-17-8-6-13(7-9-17)20(14-4-3-5-15(21)10-14)18-22-11-16(24-30(2,26)27)12-25(18)19(29)23-20/h3-10,16,24H,11-12H2,1-2H3,(H,23,29)
• InChIKey: KQJIGZXXPISLLT-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of KQJIGZXXPISLLT-UHFFFAOYSA-N?

The IUPAC name of KQJIGZXXPISLLT-UHFFFAOYSA-N (CID 59682985) is N-[8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidin-3-yl]methanesulfonamide.

What is the SMILES notation for KQJIGZXXPISLLT-UHFFFAOYSA-N?

The canonical SMILES for KQJIGZXXPISLLT-UHFFFAOYSA-N is COc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CC(NS(C)(=O)=O)CN=C32)cc1.

What is the InChIKey of KQJIGZXXPISLLT-UHFFFAOYSA-N?

The InChIKey is KQJIGZXXPISLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S2/c1-28-17-8-6-13(7-9-17)20(14-4-3-5-15(21)10-14)18-22-11-16(24-30(2,26)27)12-25(18)19(29)23-20/h3-10,16,24H,11-12H2,1-2H3,(H,23,29).

What are the key properties of KQJIGZXXPISLLT-UHFFFAOYSA-N?

KQJIGZXXPISLLT-UHFFFAOYSA-N has a molecular weight of 509.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for KQJIGZXXPISLLT-UHFFFAOYSA-N is sourced from PubChem (CID 59682985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59682985 — identifiers, structure, computed properties (public domain)

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