3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile

C23H17N3O4 — CID 57397202

IUPAC3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile
SMILESCCc1cc(=O)oc2nc(OCc3cccc(-c4cccc(C#N)c4)c3)[nH]c(=O)c12
InChIInChI=1S/C23H17N3O4/c1-2-16-11-19(27)30-22-20(16)21(28)25-23(26-22)29-13-15-6-4-8-18(10-15)17-7-3-5-14(9-17)12-24/h3-11H,2,13H2,1H3,(H,25,26,28)
InChIKeyFDEHFICFLLKFPE-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.56
Rot. Bonds5

About 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile

3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile (PubChem CID 57397202) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile
PubChem CID57397202
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile
SMILESCCc1cc(=O)oc2nc(OCc3cccc(-c4cccc(C#N)c4)c3)[nH]c(=O)c12
InChIInChI=1S/C23H17N3O4/c1-2-16-11-19(27)30-22-20(16)21(28)25-23(26-22)29-13-15-6-4-8-18(10-15)17-7-3-5-14(9-17)12-24/h3-11H,2,13H2,1H3,(H,25,26,28)
InChIKeyFDEHFICFLLKFPE-UHFFFAOYSA-N
XLogP3.56
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile (CID 57397202) is 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile is CCc1cc(=O)oc2nc(OCc3cccc(-c4cccc(C#N)c4)c3)[nH]c(=O)c12.
What is the InChIKey of 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile?
The InChIKey is FDEHFICFLLKFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-2-16-11-19(27)30-22-20(16)21(28)25-23(26-22)29-13-15-6-4-8-18(10-15)17-7-3-5-14(9-17)12-24/h3-11H,2,13H2,1H3,(H,25,26,28).
What are the key properties of 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile?
3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile has a molecular weight of 399.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 57397202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).