6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione

C22H21F3N2O4 — CID 70205987

IUPAC6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(Cc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H21F3N2O4/c1-4-18-19(30-17-10-13(2)9-14(3)11-17)26-21(29)27(20(18)28)12-15-5-7-16(8-6-15)31-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,29)
InChIKeyJMCPHSLNLNNAKU-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.46
Rot. Bonds6

About 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione

6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 70205987) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID70205987
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(Cc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H21F3N2O4/c1-4-18-19(30-17-10-13(2)9-14(3)11-17)26-21(29)27(20(18)28)12-15-5-7-16(8-6-15)31-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,29)
InChIKeyJMCPHSLNLNNAKU-UHFFFAOYSA-N
XLogP4.46
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione (CID 70205987) is 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione is CCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(Cc2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is JMCPHSLNLNNAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-4-18-19(30-17-10-13(2)9-14(3)11-17)26-21(29)27(20(18)28)12-15-5-7-16(8-6-15)31-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,29).
What are the key properties of 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione?
6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 434.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenoxy)-5-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70205987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).