5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine

C43H39ClF6N6O6 — CID 158738210

IUPAC5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine
SMILESCCc1ncnc(CCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cc1cc(CCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)ncn1.OOC#COO
InChIInChI=1S/C21H19ClF3N3O.C20H18F3N3O.C2H2O4/c1-2-17-20(22)18(28-13-27-17)5-3-4-14-6-9-16(10-7-14)29-19-11-8-15(12-26-19)21(23,24)25;1-14-11-17(26-13-25-14)4-2-3-15-5-8-18(9-6-15)27-19-10-7-16(12-24-19)20(21,22)23;3-5-1-2-6-4/h6-13H,2-5H2,1H3;5-13H,2-4H2,1H3;3-4H
InChIKeyILYLGEUHIOAQQX-UHFFFAOYSA-N
MW885.26 g/mol
LogP11.12
Rot. Bonds13

About 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine

5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine (PubChem CID 158738210) has the molecular formula C43H39ClF6N6O6 and a molecular weight of 885.26 g/mol. Its IUPAC name is 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine
PubChem CID158738210
Molecular FormulaC43H39ClF6N6O6
Molecular Weight885.26 g/mol
Exact Mass884.25
IUPAC Name5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine
SMILESCCc1ncnc(CCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cc1cc(CCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)ncn1.OOC#COO
InChIInChI=1S/C21H19ClF3N3O.C20H18F3N3O.C2H2O4/c1-2-17-20(22)18(28-13-27-17)5-3-4-14-6-9-16(10-7-14)29-19-11-8-15(12-26-19)21(23,24)25;1-14-11-17(26-13-25-14)4-2-3-15-5-8-18(9-6-15)27-19-10-7-16(12-24-19)20(21,22)23;3-5-1-2-6-4/h6-13H,2-5H2,1H3;5-13H,2-4H2,1H3;3-4H
InChIKeyILYLGEUHIOAQQX-UHFFFAOYSA-N
XLogP11.12
TPSA154.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.26
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridin-2-yl]methyl]phenyl]pyrimidine
CID 118073512
5-chloro-6-ethyl-N-[4-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]cyclohexyl]pyrimidin-4-amine
CID 9847859
7-[6-(2-Chloro-6-trifluoromethyl-pyridin-3-yl)-pyrimidin-4-yloxy)-quinoline
CID 21865127
2-[4-[[4-(6-Chloro-2-methyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44608205
2-[4-[[2,6-Difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44608363
4-(2-Chloropyridin-4-yl)oxy-5,6-dimethyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 53776159
4-(2-Chloropyridin-4-yl)oxy-6-methyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 54279162
4-[4-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine
CID 57761364
5-Fluoro-2-phenylmethoxy-4-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethoxy]pyrimidine
CID 67958492
5-Fluoro-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethoxy]pyrimidin-2-one
CID 67960705
5-chloro-6-methyl-N-[2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]pyrimidin-4-amine
CID 73603216
Azane;4-chloro-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidin-2-amine
CID 87482654

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine?
The IUPAC name of 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine (CID 158738210) is 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine.
What is the SMILES notation for 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine?
The canonical SMILES for 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine is CCc1ncnc(CCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cc1cc(CCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)ncn1.OOC#COO.
What is the InChIKey of 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine?
The InChIKey is ILYLGEUHIOAQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O.C20H18F3N3O.C2H2O4/c1-2-17-20(22)18(28-13-27-17)5-3-4-14-6-9-16(10-7-14)29-19-11-8-15(12-26-19)21(23,24)25;1-14-11-17(26-13-25-14)4-2-3-15-5-8-18(9-6-15)27-19-10-7-16(12-24-19)20(21,22)23;3-5-1-2-6-4/h6-13H,2-5H2,1H3;5-13H,2-4H2,1H3;3-4H.
What are the key properties of 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine?
5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine has a molecular weight of 885.26 g/mol, XLogP of 11.12, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine;1,2-dihydroperoxyethyne;4-methyl-6-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propyl]pyrimidine is sourced from PubChem (CID 158738210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).