(3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H22F3N6O2+ — CID 123868486

IUPAC(3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESC[N+]1=C(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)C=NC1c1ccccc1
InChIInChI=1S/C21H22F3N6O2/c1-28-16(12-25-19(28)15-5-3-2-4-6-15)20(31)30-9-7-29(8-10-30)17-11-18(27-14-26-17)32-13-21(22,23)24/h2-6,11-12,14,19H,7-10,13H2,1H3/q+1
InChIKeyNFALUZPBDDVVBA-UHFFFAOYSA-N
MW447.44 g/mol
LogP1.93
Rot. Bonds5

About (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 123868486) has the molecular formula C21H22F3N6O2+ and a molecular weight of 447.44 g/mol. Its IUPAC name is (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID123868486
Molecular FormulaC21H22F3N6O2+
Molecular Weight447.44 g/mol
Exact Mass447.18
IUPAC Name(3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESC[N+]1=C(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)C=NC1c1ccccc1
InChIInChI=1S/C21H22F3N6O2/c1-28-16(12-25-19(28)15-5-3-2-4-6-15)20(31)30-9-7-29(8-10-30)17-11-18(27-14-26-17)32-13-21(22,23)24/h2-6,11-12,14,19H,7-10,13H2,1H3/q+1
InChIKeyNFALUZPBDDVVBA-UHFFFAOYSA-N
XLogP1.93
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 123868486) is (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is C[N+]1=C(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)C=NC1c1ccccc1.
What is the InChIKey of (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is NFALUZPBDDVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N6O2/c1-28-16(12-25-19(28)15-5-3-2-4-6-15)20(31)30-9-7-29(8-10-30)17-11-18(27-14-26-17)32-13-21(22,23)24/h2-6,11-12,14,19H,7-10,13H2,1H3/q+1.
What are the key properties of (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 447.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-phenyl-2H-imidazol-3-ium-4-yl)-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 123868486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).