(Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

C22H21F6N4O3+ — CID 167482719

About (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

(Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (PubChem CID 167482719) has the molecular formula C22H21F6N4O3+ and a molecular weight of 503.42 g/mol. Its IUPAC name is (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.

Molecular Properties

• Compound Name: (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
• PubChem CID: 167482719
• Molecular Formula: C22H21F6N4O3+
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
• SMILES: CC(C)(COC1COc2ccccc2C1/C=N\c1[nH+]cnc2[nH]c(C(F)(F)F)cc12)OC(F)(F)F
• InChI: InChI=1S/C22H20F6N4O3/c1-20(2,35-22(26,27)28)10-34-16-9-33-15-6-4-3-5-12(15)14(16)8-29-18-13-7-17(21(23,24)25)32-19(13)31-11-30-18/h3-8,11,14,16H,9-10H2,1-2H3,(H,30,31,32)/p+1/b29-8-
• InChIKey: NEEQIZQILMADDL-HYYKAVFWSA-O
• XLogP: 4.97
• TPSA: 82.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?

The IUPAC name of (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (CID 167482719) is (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.

What is the SMILES notation for (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?

The canonical SMILES for (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is CC(C)(COC1COc2ccccc2C1/C=N\c1[nH+]cnc2[nH]c(C(F)(F)F)cc12)OC(F)(F)F.

What is the InChIKey of (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?

The InChIKey is NEEQIZQILMADDL-HYYKAVFWSA-O. The full InChI is InChI=1S/C22H20F6N4O3/c1-20(2,35-22(26,27)28)10-34-16-9-33-15-6-4-3-5-12(15)14(16)8-29-18-13-7-17(21(23,24)25)32-19(13)31-11-30-18/h3-8,11,14,16H,9-10H2,1-2H3,(H,30,31,32)/p+1/b29-8-.

What are the key properties of (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?

(Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine has a molecular weight of 503.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is sourced from PubChem (CID 167482719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).