2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide

C27H22BrCl2F3N4O2 — CID 159675498

IUPAC2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
SMILESCc1c(Cl)c(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc[n+]1CC(=O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C27H21Cl2F3N4O2.BrH/c1-17-25(29)26(35-16-36(17)15-23(37)19-4-7-21(28)8-5-19)33-13-12-18-2-9-22(10-3-18)38-24-11-6-20(14-34-24)27(30,31)32;/h2-11,14,16H,12-13,15H2,1H3;1H
InChIKeyKOMIJYSCGSYJCG-UHFFFAOYSA-N
MW642.30 g/mol
LogP3.73
Rot. Bonds9

About 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide

2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide (PubChem CID 159675498) has the molecular formula C27H22BrCl2F3N4O2 and a molecular weight of 642.30 g/mol. Its IUPAC name is 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
PubChem CID159675498
Molecular FormulaC27H22BrCl2F3N4O2
Molecular Weight642.30 g/mol
Exact Mass640.03
IUPAC Name2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
SMILESCc1c(Cl)c(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc[n+]1CC(=O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C27H21Cl2F3N4O2.BrH/c1-17-25(29)26(35-16-36(17)15-23(37)19-4-7-21(28)8-5-19)33-13-12-18-2-9-22(10-3-18)38-24-11-6-20(14-34-24)27(30,31)32;/h2-11,14,16H,12-13,15H2,1H3;1H
InChIKeyKOMIJYSCGSYJCG-UHFFFAOYSA-N
XLogP3.73
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The IUPAC name of 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide (CID 159675498) is 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide.
What is the SMILES notation for 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The canonical SMILES for 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide is Cc1c(Cl)c(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc[n+]1CC(=O)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The InChIKey is KOMIJYSCGSYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N4O2.BrH/c1-17-25(29)26(35-16-36(17)15-23(37)19-4-7-21(28)8-5-19)33-13-12-18-2-9-22(10-3-18)38-24-11-6-20(14-34-24)27(30,31)32;/h2-11,14,16H,12-13,15H2,1H3;1H.
What are the key properties of 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide has a molecular weight of 642.30 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide is sourced from PubChem (CID 159675498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).