1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione

C23H20F6N2O3 — CID 15957744

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20F6N2O3/c1-4-18-19(32)30-21(33)31(20(18)34-17-6-12(2)5-13(3)7-17)11-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h5-10H,4,11H2,1-3H3,(H,30,32,33)
InChIKeyUDJFIEQNDOGHSY-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.59
Rot. Bonds5

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione (PubChem CID 15957744) has the molecular formula C23H20F6N2O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
PubChem CID15957744
Molecular FormulaC23H20F6N2O3
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20F6N2O3/c1-4-18-19(32)30-21(33)31(20(18)34-17-6-12(2)5-13(3)7-17)11-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h5-10H,4,11H2,1-3H3,(H,30,32,33)
InChIKeyUDJFIEQNDOGHSY-UHFFFAOYSA-N
XLogP5.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione (CID 15957744) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione is CCc1c(Oc2cc(C)cc(C)c2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione?
The InChIKey is UDJFIEQNDOGHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O3/c1-4-18-19(32)30-21(33)31(20(18)34-17-6-12(2)5-13(3)7-17)11-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h5-10H,4,11H2,1-3H3,(H,30,32,33).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione has a molecular weight of 486.41 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 15957744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).