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

C27H22Cl2F3N4O2+ — CID 118372727

IUPAC2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone
SMILESCc1c(Cl)c(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc[n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl2F3N4O2/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/p+1
InChIKeyMUNVRAPTIRRDNO-UHFFFAOYSA-O
MW562.40 g/mol
LogP6.73
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

2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 118372727) has the molecular formula C27H22Cl2F3N4O2+ and a molecular weight of 562.40 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.

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
PubChem CID118372727
Molecular FormulaC27H22Cl2F3N4O2+
Molecular Weight562.40 g/mol
Exact Mass561.11
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
SMILESCc1c(Cl)c(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc[n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21Cl2F3N4O2/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/p+1
InChIKeyMUNVRAPTIRRDNO-UHFFFAOYSA-O
XLogP6.73
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 56.73
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?
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 (CID 118372727) 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.
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?
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 is Cc1c(Cl)c(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc[n+]1CC(=O)c1ccc(Cl)cc1.
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?
The InChIKey is MUNVRAPTIRRDNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21Cl2F3N4O2/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/p+1.
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?
2-[5-chloro-6-methyl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylamino]pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 562.40 g/mol, XLogP of 6.73, 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 is sourced from PubChem (CID 118372727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).