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

C18H13N3O4 — CID 163741064

IUPAC4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCC/C=C/c1c(-c2ccc(C#N)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H13N3O4/c1-2-3-4-12-13(11-7-5-10(9-19)6-8-11)17(23)25-16-14(12)15(22)20-18(24)21-16/h3-8H,2H2,1H3,(H2,20,21,22,24)/b4-3+
InChIKeyLHTKQMVOGKSQDR-ONEGZZNKSA-N
MW335.32 g/mol
LogP2.13
Rot. Bonds3

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

4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 163741064) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID163741064
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCC/C=C/c1c(-c2ccc(C#N)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H13N3O4/c1-2-3-4-12-13(11-7-5-10(9-19)6-8-11)17(23)25-16-14(12)15(22)20-18(24)21-16/h3-8H,2H2,1H3,(H2,20,21,22,24)/b4-3+
InChIKeyLHTKQMVOGKSQDR-ONEGZZNKSA-N
XLogP2.13
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile with MolForge

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Related Compounds

5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 70683894
5-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 70696472
4-(2,4-Dioxo-7-phenyl-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidin-5-yl)-benzonitrile
CID 617903
5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304636
5-(2-cyclobutylethyl)-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304656
5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304682
5-butyl-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304768
5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 143332930
5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 163964235
5-Butyl-1-phenylmethoxypyrano[2,3-d]pyrimidine-2,4,7-trione
CID 24956723
5-butyl-3-phenylmethoxy-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 24957079
4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
CID 58317103

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile (CID 163741064) is 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile is CC/C=C/c1c(-c2ccc(C#N)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is LHTKQMVOGKSQDR-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-2-3-4-12-13(11-7-5-10(9-19)6-8-11)17(23)25-16-14(12)15(22)20-18(24)21-16/h3-8H,2H2,1H3,(H2,20,21,22,24)/b4-3+.
What are the key properties of 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 335.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 163741064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).