1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol

C39H35F3N6O4 — CID 158088547

About 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol

1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol (PubChem CID 158088547) has the molecular formula C39H35F3N6O4 and a molecular weight of 708.74 g/mol. Its IUPAC name is 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

• Compound Name: 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
• PubChem CID: 158088547
• Molecular Formula: C39H35F3N6O4
• Molecular Weight: 708.74 g/mol
• Exact Mass: 708.27
• IUPAC Name: 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
• SMILES: CC(=O)c1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1.O[C@H](CNc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2.C19H16F3N3O2/c1-14(24)15-7-9-16(10-8-15)18-11-20(23-13-22-18)21-12-19(25)17-5-3-2-4-6-17;20-19(21,22)27-15-8-6-13(7-9-15)16-10-18(25-12-24-16)23-11-17(26)14-4-2-1-3-5-14/h2-11,13,19,25H,12H2,1H3,(H,21,22,23);1-10,12,17,26H,11H2,(H,23,24,25)/t19-;17-/m01/s1
• InChIKey: FNUSBBVEIJWBSH-ZJAWRJFMSA-N
• XLogP: 7.68
• TPSA: 142.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.74
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?

The IUPAC name of 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol (CID 158088547) is 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol.

What is the SMILES notation for 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?

The canonical SMILES for 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol is CC(=O)c1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1.O[C@H](CNc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)c1ccccc1.

What is the InChIKey of 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?

The InChIKey is FNUSBBVEIJWBSH-ZJAWRJFMSA-N. The full InChI is InChI=1S/C20H19N3O2.C19H16F3N3O2/c1-14(24)15-7-9-16(10-8-15)18-11-20(23-13-22-18)21-12-19(25)17-5-3-2-4-6-17;20-19(21,22)27-15-8-6-13(7-9-15)16-10-18(25-12-24-16)23-11-17(26)14-4-2-1-3-5-14/h2-11,13,19,25H,12H2,1H3,(H,21,22,23);1-10,12,17,26H,11H2,(H,23,24,25)/t19-;17-/m01/s1.

What are the key properties of 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?

1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 708.74 g/mol, XLogP of 7.68, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 158088547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).