4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile

C18H13N3O5 — CID 59304665

IUPAC4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile
SMILESCCc1cc(=O)oc2[nH]c(=O)n(CC(=O)c3ccc(C#N)cc3)c(=O)c12
InChIInChI=1S/C18H13N3O5/c1-2-11-7-14(23)26-16-15(11)17(24)21(18(25)20-16)9-13(22)12-5-3-10(8-19)4-6-12/h3-7H,2,9H2,1H3,(H,20,25)
InChIKeyUWTPDTJOTGYEAD-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.96
Rot. Bonds4

About 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile

4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile (PubChem CID 59304665) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile
PubChem CID59304665
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile
SMILESCCc1cc(=O)oc2[nH]c(=O)n(CC(=O)c3ccc(C#N)cc3)c(=O)c12
InChIInChI=1S/C18H13N3O5/c1-2-11-7-14(23)26-16-15(11)17(24)21(18(25)20-16)9-13(22)12-5-3-10(8-19)4-6-12/h3-7H,2,9H2,1H3,(H,20,25)
InChIKeyUWTPDTJOTGYEAD-UHFFFAOYSA-N
XLogP0.96
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile (CID 59304665) is 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile is CCc1cc(=O)oc2[nH]c(=O)n(CC(=O)c3ccc(C#N)cc3)c(=O)c12.
What is the InChIKey of 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile?
The InChIKey is UWTPDTJOTGYEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-2-11-7-14(23)26-16-15(11)17(24)21(18(25)20-16)9-13(22)12-5-3-10(8-19)4-6-12/h3-7H,2,9H2,1H3,(H,20,25).
What are the key properties of 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile?
4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile has a molecular weight of 351.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile is sourced from PubChem (CID 59304665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).