6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione

C21H14ClF3N2O2S — CID 167495697

IUPAC6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)cc2)sc2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c(=O)c12
InChIInChI=1S/C21H14ClF3N2O2S/c1-11-16-18(30-17(11)13-4-8-15(22)9-5-13)26-20(29)27(19(16)28)10-12-2-6-14(7-3-12)21(23,24)25/h2-9H,10H2,1H3,(H,26,29)
InChIKeyWZYSJEPYGOSJFT-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.45
Rot. Bonds3

About 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione

6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167495697) has the molecular formula C21H14ClF3N2O2S and a molecular weight of 450.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID167495697
Molecular FormulaC21H14ClF3N2O2S
Molecular Weight450.87 g/mol
Exact Mass450.04
IUPAC Name6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)cc2)sc2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c(=O)c12
InChIInChI=1S/C21H14ClF3N2O2S/c1-11-16-18(30-17(11)13-4-8-15(22)9-5-13)26-20(29)27(19(16)28)10-12-2-6-14(7-3-12)21(23,24)25/h2-9H,10H2,1H3,(H,26,29)
InChIKeyWZYSJEPYGOSJFT-UHFFFAOYSA-N
XLogP5.45
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 167495697) is 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(Cl)cc2)sc2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c(=O)c12.
What is the InChIKey of 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WZYSJEPYGOSJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O2S/c1-11-16-18(30-17(11)13-4-8-15(22)9-5-13)26-20(29)27(19(16)28)10-12-2-6-14(7-3-12)21(23,24)25/h2-9H,10H2,1H3,(H,26,29).
What are the key properties of 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione?
6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 450.87 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167495697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).