ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate

C26H24F3N3O6 — CID 118064848

IUPACethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOCC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C26H24F3N3O6/c1-3-38-24(35)20-14-31(19-9-7-18(8-10-19)30-11-12-37-15-22(30)33)25(36)32(23(20)34)13-17-5-4-6-21(16(17)2)26(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3
InChIKeyQMYPOEFWDMRYQN-UHFFFAOYSA-N
MW531.49 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate (PubChem CID 118064848) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
PubChem CID118064848
Molecular FormulaC26H24F3N3O6
Molecular Weight531.49 g/mol
Exact Mass531.16
IUPAC Nameethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOCC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C26H24F3N3O6/c1-3-38-24(35)20-14-31(19-9-7-18(8-10-19)30-11-12-37-15-22(30)33)25(36)32(23(20)34)13-17-5-4-6-21(16(17)2)26(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3
InChIKeyQMYPOEFWDMRYQN-UHFFFAOYSA-N
XLogP2.91
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate (CID 118064848) is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(N3CCOCC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O.
What is the InChIKey of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is QMYPOEFWDMRYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6/c1-3-38-24(35)20-14-31(19-9-7-18(8-10-19)30-11-12-37-15-22(30)33)25(36)32(23(20)34)13-17-5-4-6-21(16(17)2)26(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3.
What are the key properties of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118064848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).