N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

C31H26F9N3O2S — CID 86626873

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 86626873) has the molecular formula C31H26F9N3O2S and a molecular weight of 675.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
• PubChem CID: 86626873
• Molecular Formula: C31H26F9N3O2S
• Molecular Weight: 675.62 g/mol
• Exact Mass: 675.16
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
• SMILES: CSCCOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1
• InChI: InChI=1S/C31H26F9N3O2S/c1-46-10-9-44-26-15-41-28(42-16-26)43(17-21-11-24(30(35,36)37)14-25(12-21)31(38,39)40)18-22-13-23(29(32,33)34)7-8-27(22)45-19-20-5-3-2-4-6-20/h2-8,11-16H,9-10,17-19H2,1H3
• InChIKey: MQPSHIXUZZVSNR-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 47.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 86626873) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is CSCCOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

The InChIKey is MQPSHIXUZZVSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F9N3O2S/c1-46-10-9-44-26-15-41-28(42-16-26)43(17-21-11-24(30(35,36)37)14-25(12-21)31(38,39)40)18-22-13-23(29(32,33)34)7-8-27(22)45-19-20-5-3-2-4-6-20/h2-8,11-16H,9-10,17-19H2,1H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 675.62 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86626873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).