2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid

C31H42FN3O4S — CID 146617175

About 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid

2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid (PubChem CID 146617175) has the molecular formula C31H42FN3O4S and a molecular weight of 571.76 g/mol. Its IUPAC name is 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid
• PubChem CID: 146617175
• Molecular Formula: C31H42FN3O4S
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.29
• IUPAC Name: 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid
• SMILES: CCCCCCN(CCCCCCc1cc(C)ccc1S(=O)(=O)O)c1ccc(-n2c(C)nc(C)cc2=O)cc1F
• InChI: InChI=1S/C31H42FN3O4S/c1-5-6-7-11-18-34(19-12-9-8-10-13-26-20-23(2)14-17-30(26)40(37,38)39)29-16-15-27(22-28(29)32)35-25(4)33-24(3)21-31(35)36/h14-17,20-22H,5-13,18-19H2,1-4H3,(H,37,38,39)
• InChIKey: VSRUJKQEHHSADK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid?

The IUPAC name of 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid (CID 146617175) is 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid is CCCCCCN(CCCCCCc1cc(C)ccc1S(=O)(=O)O)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.

What is the InChIKey of 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid?

The InChIKey is VSRUJKQEHHSADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O4S/c1-5-6-7-11-18-34(19-12-9-8-10-13-26-20-23(2)14-17-30(26)40(37,38)39)29-16-15-27(22-28(29)32)35-25(4)33-24(3)21-31(35)36/h14-17,20-22H,5-13,18-19H2,1-4H3,(H,37,38,39).

What are the key properties of 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid?

2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid has a molecular weight of 571.76 g/mol, XLogP of 6.73, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 146617175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).