5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C18H13F3N2O5 — CID 15605504

IUPAC5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCc1cc(=O)oc2[nH]c(=O)n(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c12
InChIInChI=1S/C18H13F3N2O5/c1-2-9-7-13(25)28-15-14(9)16(26)23(17(27)22-15)8-12(24)10-3-5-11(6-4-10)18(19,20)21/h3-7H,2,8H2,1H3,(H,22,27)
InChIKeyCPRYIHCNPSGBJT-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.11
Rot. Bonds4

About 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 15605504) has the molecular formula C18H13F3N2O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID15605504
Molecular FormulaC18H13F3N2O5
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCc1cc(=O)oc2[nH]c(=O)n(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c12
InChIInChI=1S/C18H13F3N2O5/c1-2-9-7-13(25)28-15-14(9)16(26)23(17(27)22-15)8-12(24)10-3-5-11(6-4-10)18(19,20)21/h3-7H,2,8H2,1H3,(H,22,27)
InChIKeyCPRYIHCNPSGBJT-UHFFFAOYSA-N
XLogP2.11
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 15605504) is 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is CCc1cc(=O)oc2[nH]c(=O)n(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c12.
What is the InChIKey of 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is CPRYIHCNPSGBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5/c1-2-9-7-13(25)28-15-14(9)16(26)23(17(27)22-15)8-12(24)10-3-5-11(6-4-10)18(19,20)21/h3-7H,2,8H2,1H3,(H,22,27).
What are the key properties of 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 394.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 15605504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).