5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C20H17F3N2O4 — CID 59304682

IUPAC5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCC3CCC3)c(-c3ccc(C(F)(F)F)cc3)c(=O)oc2[nH]1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)12-7-5-11(6-8-12)14-13(9-4-10-2-1-3-10)15-16(26)24-19(28)25-17(15)29-18(14)27/h5-8,10H,1-4,9H2,(H2,24,25,26,28)
InChIKeyLQVHJIDBFFYVCY-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.59
Rot. Bonds4

About 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304682) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304682
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCC3CCC3)c(-c3ccc(C(F)(F)F)cc3)c(=O)oc2[nH]1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)12-7-5-11(6-8-12)14-13(9-4-10-2-1-3-10)15-16(26)24-19(28)25-17(15)29-18(14)27/h5-8,10H,1-4,9H2,(H2,24,25,26,28)
InChIKeyLQVHJIDBFFYVCY-UHFFFAOYSA-N
XLogP3.59
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304682) is 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is O=c1[nH]c(=O)c2c(CCC3CCC3)c(-c3ccc(C(F)(F)F)cc3)c(=O)oc2[nH]1.
What is the InChIKey of 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is LQVHJIDBFFYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)12-7-5-11(6-8-12)14-13(9-4-10-2-1-3-10)15-16(26)24-19(28)25-17(15)29-18(14)27/h5-8,10H,1-4,9H2,(H2,24,25,26,28).
What are the key properties of 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 406.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).