7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline

C26H23F3N4O2 — CID 167345998

About 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline

7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 167345998) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 167345998
• Molecular Formula: C26H23F3N4O2
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.18
• IUPAC Name: 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cnc2ncc(C(F)(F)F)cn12
• InChI: InChI=1S/C26H23F3N4O2/c1-34-23-12-21-18(11-24(23)35-16-17-5-3-2-4-6-17)9-10-30-22(21)8-7-20-14-32-25-31-13-19(15-33(20)25)26(27,28)29/h2-8,11-15,22,30H,9-10,16H2,1H3/b8-7+
• InChIKey: MWGXLXOJKZLKRC-BQYQJAHWSA-N
• XLogP: 5.24
• TPSA: 60.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline (CID 167345998) is 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cnc2ncc(C(F)(F)F)cn12.

What is the InChIKey of 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is MWGXLXOJKZLKRC-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-34-23-12-21-18(11-24(23)35-16-17-5-3-2-4-6-17)9-10-30-22(21)8-7-20-14-32-25-31-13-19(15-33(20)25)26(27,28)29/h2-8,11-15,22,30H,9-10,16H2,1H3/b8-7+.

What are the key properties of 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline?

7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 480.49 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 167345998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).