[1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C26H29Cl2FN2O4S — CID 171454737

About [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454737) has the molecular formula C26H29Cl2FN2O4S and a molecular weight of 555.50 g/mol. Its IUPAC name is [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 171454737
• Molecular Formula: C26H29Cl2FN2O4S
• Molecular Weight: 555.50 g/mol
• Exact Mass: 554.12
• IUPAC Name: [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: Cc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(F)c(=O)n1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H29Cl2FN2O4S/c1-13(2)17-11-18(14(3)4)24(19(12-17)15(5)6)36(33,34)35-25-23(29)26(32)31(16(7)30-25)21-10-8-9-20(27)22(21)28/h8-15H,1-7H3
• InChIKey: JNQRCNUCYGVBBR-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 78.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454737) is [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is Cc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(F)c(=O)n1-c1cccc(Cl)c1Cl.

What is the InChIKey of [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is JNQRCNUCYGVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN2O4S/c1-13(2)17-11-18(14(3)4)24(19(12-17)15(5)6)36(33,34)35-25-23(29)26(32)31(16(7)30-25)21-10-8-9-20(27)22(21)28/h8-15H,1-7H3.

What are the key properties of [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

[1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 555.50 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).