2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine

C38H30F6N4O4S2 — CID 157282875

IUPAC2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCS(=O)(=O)c1nc(OCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)n1.CSc1nc(OCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H15F3N2O3S.C19H15F3N2OS/c1-28(25,26)18-23-16(14-8-5-9-15(10-14)19(20,21)22)11-17(24-18)27-12-13-6-3-2-4-7-13;1-26-18-23-16(14-8-5-9-15(10-14)19(20,21)22)11-17(24-18)25-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3;2-11H,12H2,1H3
InChIKeyAZWITZHJRVQABJ-UHFFFAOYSA-N
MW784.80 g/mol
LogP9.61
Rot. Bonds10

About 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine

2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 157282875) has the molecular formula C38H30F6N4O4S2 and a molecular weight of 784.80 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID157282875
Molecular FormulaC38H30F6N4O4S2
Molecular Weight784.80 g/mol
Exact Mass784.16
IUPAC Name2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCS(=O)(=O)c1nc(OCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)n1.CSc1nc(OCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H15F3N2O3S.C19H15F3N2OS/c1-28(25,26)18-23-16(14-8-5-9-15(10-14)19(20,21)22)11-17(24-18)27-12-13-6-3-2-4-7-13;1-26-18-23-16(14-8-5-9-15(10-14)19(20,21)22)11-17(24-18)25-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3;2-11H,12H2,1H3
InChIKeyAZWITZHJRVQABJ-UHFFFAOYSA-N
XLogP9.61
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]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-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine (CID 157282875) is 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine is CS(=O)(=O)c1nc(OCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)n1.CSc1nc(OCc2ccccc2)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is AZWITZHJRVQABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S.C19H15F3N2OS/c1-28(25,26)18-23-16(14-8-5-9-15(10-14)19(20,21)22)11-17(24-18)27-12-13-6-3-2-4-7-13;1-26-18-23-16(14-8-5-9-15(10-14)19(20,21)22)11-17(24-18)25-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3;2-11H,12H2,1H3.
What are the key properties of 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine?
2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 784.80 g/mol, XLogP of 9.61, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 157282875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).