4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

C31H17Cl2F6N5O — CID 158137862

IUPAC4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1.FC(F)(F)c1ccc(-c2cc(Oc3cccc4ccc(Cl)nc34)ncn2)cc1
InChIInChI=1S/C20H11ClF3N3O.C11H6ClF3N2/c21-17-9-6-13-2-1-3-16(19(13)27-17)28-18-10-15(25-11-26-18)12-4-7-14(8-5-12)20(22,23)24;12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)11(13,14)15/h1-11H;1-6H
InChIKeyFTOMTKBZUJOLKG-UHFFFAOYSA-N
MW660.41 g/mol
LogP9.97
Rot. Bonds4

About 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (PubChem CID 158137862) has the molecular formula C31H17Cl2F6N5O and a molecular weight of 660.41 g/mol. Its IUPAC name is 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
PubChem CID158137862
Molecular FormulaC31H17Cl2F6N5O
Molecular Weight660.41 g/mol
Exact Mass659.07
IUPAC Name4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1.FC(F)(F)c1ccc(-c2cc(Oc3cccc4ccc(Cl)nc34)ncn2)cc1
InChIInChI=1S/C20H11ClF3N3O.C11H6ClF3N2/c21-17-9-6-13-2-1-3-16(19(13)27-17)28-18-10-15(25-11-26-18)12-4-7-14(8-5-12)20(22,23)24;12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)11(13,14)15/h1-11H;1-6H
InChIKeyFTOMTKBZUJOLKG-UHFFFAOYSA-N
XLogP9.97
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.41
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoxalin-2-amine
CID 10249364
2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole
CID 10433886
8-(6-chloropyrimidin-4-yl)oxyquinolin-2-amine;4,6-dichloropyrimidine
CID 157201001
5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 10338944
4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;6-methoxy-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 159163010
5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
CID 58759709
2-bromo-5-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,2-dihydroquinoxaline
CID 142779123
4-tert-butyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 118230557
4-chloro-6-[4-(trifluoromethoxy)phenyl]pyrimidine;ethane
CID 143849483
4-chloro-6-(4-methoxyphenyl)pyrimidine
CID 11160353
4-chloro-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 61277340
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 22541174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (CID 158137862) is 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cc1.FC(F)(F)c1ccc(-c2cc(Oc3cccc4ccc(Cl)nc34)ncn2)cc1.
What is the InChIKey of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The InChIKey is FTOMTKBZUJOLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3O.C11H6ClF3N2/c21-17-9-6-13-2-1-3-16(19(13)27-17)28-18-10-15(25-11-26-18)12-4-7-14(8-5-12)20(22,23)24;12-10-5-9(16-6-17-10)7-1-3-8(4-2-7)11(13,14)15/h1-11H;1-6H.
What are the key properties of 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline has a molecular weight of 660.41 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidine;2-chloro-8-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 158137862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).