2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine

C19H13F5N2O2S — CID 46033878

IUPAC2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(Oc2cc(C(F)(F)F)nc(SCc3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C19H13F5N2O2S/c1-27-12-3-2-4-13(8-12)28-17-9-16(19(22,23)24)25-18(26-17)29-10-11-5-6-14(20)15(21)7-11/h2-9H,10H2,1H3
InChIKeyHOXNCHPYSZKYOB-UHFFFAOYSA-N
MW428.38 g/mol
LogP5.87
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine

2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 46033878) has the molecular formula C19H13F5N2O2S and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID46033878
Molecular FormulaC19H13F5N2O2S
Molecular Weight428.38 g/mol
Exact Mass428.06
IUPAC Name2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(Oc2cc(C(F)(F)F)nc(SCc3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C19H13F5N2O2S/c1-27-12-3-2-4-13(8-12)28-17-9-16(19(22,23)24)25-18(26-17)29-10-11-5-6-14(20)15(21)7-11/h2-9H,10H2,1H3
InChIKeyHOXNCHPYSZKYOB-UHFFFAOYSA-N
XLogP5.87
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine (CID 46033878) is 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine is COc1cccc(Oc2cc(C(F)(F)F)nc(SCc3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is HOXNCHPYSZKYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O2S/c1-27-12-3-2-4-13(8-12)28-17-9-16(19(22,23)24)25-18(26-17)29-10-11-5-6-14(20)15(21)7-11/h2-9H,10H2,1H3.
What are the key properties of 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine?
2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 428.38 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylsulfanyl]-4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).