4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile

C20H17N3O4 — CID 58317103

IUPAC4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C20H17N3O4/c21-10-12-4-7-13(8-5-12)15-14(9-6-11-2-1-3-11)16-17(24)22-20(26)23-18(16)27-19(15)25/h4-5,7-8,11H,1-3,6,9H2,(H2,22,23,24,26)
InChIKeyRIRSZHSBHFSXMW-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.44
Rot. Bonds4

About 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile

4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 58317103) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID58317103
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C20H17N3O4/c21-10-12-4-7-13(8-5-12)15-14(9-6-11-2-1-3-11)16-17(24)22-20(26)23-18(16)27-19(15)25/h4-5,7-8,11H,1-3,6,9H2,(H2,22,23,24,26)
InChIKeyRIRSZHSBHFSXMW-UHFFFAOYSA-N
XLogP2.44
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile (CID 58317103) is 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile is N#Cc1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1.
What is the InChIKey of 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is RIRSZHSBHFSXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c21-10-12-4-7-13(8-5-12)15-14(9-6-11-2-1-3-11)16-17(24)22-20(26)23-18(16)27-19(15)25/h4-5,7-8,11H,1-3,6,9H2,(H2,22,23,24,26).
What are the key properties of 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 363.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 58317103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).