1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea

C22H22BrClN6O5S — CID 58945906

About 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea

1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea (PubChem CID 58945906) has the molecular formula C22H22BrClN6O5S and a molecular weight of 597.88 g/mol. Its IUPAC name is 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea
• PubChem CID: 58945906
• Molecular Formula: C22H22BrClN6O5S
• Molecular Weight: 597.88 g/mol
• Exact Mass: 596.02
• IUPAC Name: 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea
• SMILES: CS(=O)(=NC(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1OCCCCNc1nc(Cl)ncc1Br
• InChI: InChI=1S/C22H22BrClN6O5S/c1-36(34,29-22(31)27-15-7-3-2-4-8-15)19-10-9-16(30(32)33)13-18(19)35-12-6-5-11-25-20-17(23)14-26-21(24)28-20/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,27,31)(H,25,26,28)
• InChIKey: SCIXDLPATZHLCA-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 148.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.88
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea?

The IUPAC name of 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea (CID 58945906) is 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea.

What is the SMILES notation for 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea?

The canonical SMILES for 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea is CS(=O)(=NC(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1OCCCCNc1nc(Cl)ncc1Br.

What is the InChIKey of 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea?

The InChIKey is SCIXDLPATZHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN6O5S/c1-36(34,29-22(31)27-15-7-3-2-4-8-15)19-10-9-16(30(32)33)13-18(19)35-12-6-5-11-25-20-17(23)14-26-21(24)28-20/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,27,31)(H,25,26,28).

What are the key properties of 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea?

1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea has a molecular weight of 597.88 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea is sourced from PubChem (CID 58945906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).