2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine

C19H13Cl2F3N2OS2 — CID 5133886

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2OS2/c1-27-16-9-25-18(28-10-11-5-6-14(20)15(21)7-11)26-17(16)29-13-4-2-3-12(8-13)19(22,23)24/h2-9H,10H2,1H3
InChIKeyLFBOIHCYCXDNLM-UHFFFAOYSA-N
MW477.36 g/mol
LogP7.25
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine (PubChem CID 5133886) has the molecular formula C19H13Cl2F3N2OS2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
PubChem CID5133886
Molecular FormulaC19H13Cl2F3N2OS2
Molecular Weight477.36 g/mol
Exact Mass475.98
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2OS2/c1-27-16-9-25-18(28-10-11-5-6-14(20)15(21)7-11)26-17(16)29-13-4-2-3-12(8-13)19(22,23)24/h2-9H,10H2,1H3
InChIKeyLFBOIHCYCXDNLM-UHFFFAOYSA-N
XLogP7.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine (CID 5133886) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine is COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The InChIKey is LFBOIHCYCXDNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2OS2/c1-27-16-9-25-18(28-10-11-5-6-14(20)15(21)7-11)26-17(16)29-13-4-2-3-12(8-13)19(22,23)24/h2-9H,10H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine has a molecular weight of 477.36 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine is sourced from PubChem (CID 5133886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).