2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine

C19H14ClF3N2O2S — CID 1476297

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)cc2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N2O2S/c1-26-16-10-24-18(28-11-12-5-7-14(20)8-6-12)25-17(16)27-15-4-2-3-13(9-15)19(21,22)23/h2-10H,11H2,1H3
InChIKeyZGBFZXZYCUSBMF-UHFFFAOYSA-N
MW426.85 g/mol
LogP6.24
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine

2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 1476297) has the molecular formula C19H14ClF3N2O2S and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID1476297
Molecular FormulaC19H14ClF3N2O2S
Molecular Weight426.85 g/mol
Exact Mass426.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)cc2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF3N2O2S/c1-26-16-10-24-18(28-11-12-5-7-14(20)8-6-12)25-17(16)27-15-4-2-3-13(9-15)19(21,22)23/h2-10H,11H2,1H3
InChIKeyZGBFZXZYCUSBMF-UHFFFAOYSA-N
XLogP6.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
CID 3814630
5-methoxy-2-pyridin-2-yl-4-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 3792008
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine
CID 1476296
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 3744425
2-(4-chlorophenyl)-5-methoxy-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 10428889
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 126391565
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine
CID 1476478
1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-amine
CID 69439162
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744942
3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid
CID 139654305
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 1476297) is 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine is COc1cnc(SCc2ccc(Cl)cc2)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is ZGBFZXZYCUSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2S/c1-26-16-10-24-18(28-11-12-5-7-14(20)8-6-12)25-17(16)27-15-4-2-3-13(9-15)19(21,22)23/h2-10H,11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 426.85 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 1476297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).