2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine

C28H33F3N6O4S — CID 70890469

About 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine

2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine (PubChem CID 70890469) has the molecular formula C28H33F3N6O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
• PubChem CID: 70890469
• Molecular Formula: C28H33F3N6O4S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.22
• IUPAC Name: 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
• SMILES: CCc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(=O)O)n1
• InChI: InChI=1S/C28H33F3N6O4S/c1-4-18-14-19(26(38)34-21-9-11-41-12-10-21)7-8-23(18)35-27-33-16-22(28(29,30)31)25(36-27)32-15-20-6-5-17(2)13-24(20)37(3)42(39)40/h5-8,13-14,16,21H,4,9-12,15H2,1-3H3,(H,34,38)(H,39,40)(H2,32,33,35,36)
• InChIKey: AUURDAPBXHRQJG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

The IUPAC name of 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine (CID 70890469) is 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

The canonical SMILES for 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine is CCc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(=O)O)n1.

What is the InChIKey of 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

The InChIKey is AUURDAPBXHRQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4S/c1-4-18-14-19(26(38)34-21-9-11-41-12-10-21)7-8-23(18)35-27-33-16-22(28(29,30)31)25(36-27)32-15-20-6-5-17(2)13-24(20)37(3)42(39)40/h5-8,13-14,16,21H,4,9-12,15H2,1-3H3,(H,34,38)(H,39,40)(H2,32,33,35,36).

What are the key properties of 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine has a molecular weight of 606.67 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 70890469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).