6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione

C23H23F3N2O3S — CID 15957716

IUPAC6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H23F3N2O3S/c1-13(2)19-20(29)27-22(30)28(21(19)32-18-10-14(3)9-15(4)11-18)12-16-5-7-17(8-6-16)31-23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30)
InChIKeySSPLMTPXDNWYLA-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.37
Rot. Bonds6

About 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione

6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 15957716) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID15957716
Molecular FormulaC23H23F3N2O3S
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC Name6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H23F3N2O3S/c1-13(2)19-20(29)27-22(30)28(21(19)32-18-10-14(3)9-15(4)11-18)12-16-5-7-17(8-6-16)31-23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30)
InChIKeySSPLMTPXDNWYLA-UHFFFAOYSA-N
XLogP5.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione (CID 15957716) is 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione is Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is SSPLMTPXDNWYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-13(2)19-20(29)27-22(30)28(21(19)32-18-10-14(3)9-15(4)11-18)12-16-5-7-17(8-6-16)31-23(24,25)26/h5-11,13H,12H2,1-4H3,(H,27,29,30).
What are the key properties of 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 464.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 15957716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).