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

C36H37F3N4O7 — CID 158137842

IUPAC6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O.CCc1c(Oc2cc(C)cc(C)c2)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F3N2O4.C14H16N2O3/c1-4-18-19(28)26-21(29)27(20(18)30-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)31-22(23,24)25;1-4-11-12(17)15-14(18)16-13(11)19-10-6-8(2)5-9(3)7-10/h5-11H,4,12H2,1-3H3,(H,26,28,29);5-7H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyFTOKMGCFTCTABA-UHFFFAOYSA-N
MW694.71 g/mol
LogP6.49
Rot. Bonds9

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

6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 158137842) has the molecular formula C36H37F3N4O7 and a molecular weight of 694.71 g/mol. Its IUPAC name is 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID158137842
Molecular FormulaC36H37F3N4O7
Molecular Weight694.71 g/mol
Exact Mass694.26
IUPAC Name6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O.CCc1c(Oc2cc(C)cc(C)c2)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F3N2O4.C14H16N2O3/c1-4-18-19(28)26-21(29)27(20(18)30-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)31-22(23,24)25;1-4-11-12(17)15-14(18)16-13(11)19-10-6-8(2)5-9(3)7-10/h5-11H,4,12H2,1-3H3,(H,26,28,29);5-7H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyFTOKMGCFTCTABA-UHFFFAOYSA-N
XLogP6.49
TPSA148.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.71
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione (CID 158137842) is 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione is CCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O.CCc1c(Oc2cc(C)cc(C)c2)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is FTOKMGCFTCTABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4.C14H16N2O3/c1-4-18-19(28)26-21(29)27(20(18)30-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)31-22(23,24)25;1-4-11-12(17)15-14(18)16-13(11)19-10-6-8(2)5-9(3)7-10/h5-11H,4,12H2,1-3H3,(H,26,28,29);5-7H,4H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione?
6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 694.71 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 158137842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).