4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine

C27H23F4N5O3S — CID 157495271

About 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine

4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine (PubChem CID 157495271) has the molecular formula C27H23F4N5O3S and a molecular weight of 573.57 g/mol. Its IUPAC name is 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
• PubChem CID: 157495271
• Molecular Formula: C27H23F4N5O3S
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.15
• IUPAC Name: 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
• SMILES: CN(c1ccc(CC(=O)Cc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(NS(=O)O)c2)n1
• InChI: InChI=1S/C27H23F4N5O3S/c1-36(25-11-12-32-26(34-25)33-20-3-2-4-21(16-20)35-40(38)39)22-8-5-17(6-9-22)13-23(37)15-18-14-19(27(29,30)31)7-10-24(18)28/h2-12,14,16,35H,13,15H2,1H3,(H,38,39)(H,32,33,34)
• InChIKey: UXYLWNCDQSYTNR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine?

The IUPAC name of 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine (CID 157495271) is 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine.

What is the SMILES notation for 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine?

The canonical SMILES for 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine is CN(c1ccc(CC(=O)Cc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(NS(=O)O)c2)n1.

What is the InChIKey of 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine?

The InChIKey is UXYLWNCDQSYTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3S/c1-36(25-11-12-32-26(34-25)33-20-3-2-4-21(16-20)35-40(38)39)22-8-5-17(6-9-22)13-23(37)15-18-14-19(27(29,30)31)7-10-24(18)28/h2-12,14,16,35H,13,15H2,1H3,(H,38,39)(H,32,33,34).

What are the key properties of 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine?

4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine has a molecular weight of 573.57 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine is sourced from PubChem (CID 157495271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).