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

C20H16ClF3N2OS2 — CID 3756123

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCOc1cnc(SCc2cccc(C(F)(F)F)c2)nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N2OS2/c1-27-17-10-25-19(26-18(17)28-11-13-5-7-16(21)8-6-13)29-12-14-3-2-4-15(9-14)20(22,23)24/h2-10H,11-12H2,1H3
InChIKeyCFPYUMMAZNCULT-UHFFFAOYSA-N
MW456.94 g/mol
LogP6.74
Rot. Bonds7

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

4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (PubChem CID 3756123) has the molecular formula C20H16ClF3N2OS2 and a molecular weight of 456.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
PubChem CID3756123
Molecular FormulaC20H16ClF3N2OS2
Molecular Weight456.94 g/mol
Exact Mass456.03
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCOc1cnc(SCc2cccc(C(F)(F)F)c2)nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N2OS2/c1-27-17-10-25-19(26-18(17)28-11-13-5-7-16(21)8-6-13)29-12-14-3-2-4-15(9-14)20(22,23)24/h2-10H,11-12H2,1H3
InChIKeyCFPYUMMAZNCULT-UHFFFAOYSA-N
XLogP6.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (CID 3756123) is 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is COc1cnc(SCc2cccc(C(F)(F)F)c2)nc1SCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The InChIKey is CFPYUMMAZNCULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2OS2/c1-27-17-10-25-19(26-18(17)28-11-13-5-7-16(21)8-6-13)29-12-14-3-2-4-15(9-14)20(22,23)24/h2-10H,11-12H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine has a molecular weight of 456.94 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 3756123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).