4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile

C20H13N3O3 — CID 617903

IUPAC4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile
SMILESN#Cc1ccc(C2C=C(c3ccccc3)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H13N3O3/c21-11-12-6-8-13(9-7-12)15-10-16(14-4-2-1-3-5-14)26-19-17(15)18(24)22-20(25)23-19/h1-10,15H,(H2,22,23,24,25)
InChIKeyMAHIQFYQPQXYKF-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.50
Rot. Bonds2

About 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile

4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile (PubChem CID 617903) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile
PubChem CID617903
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile
SMILESN#Cc1ccc(C2C=C(c3ccccc3)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H13N3O3/c21-11-12-6-8-13(9-7-12)15-10-16(14-4-2-1-3-5-14)26-19-17(15)18(24)22-20(25)23-19/h1-10,15H,(H2,22,23,24,25)
InChIKeyMAHIQFYQPQXYKF-UHFFFAOYSA-N
XLogP2.50
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile?
The IUPAC name of 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile (CID 617903) is 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile.
What is the SMILES notation for 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile?
The canonical SMILES for 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile is N#Cc1ccc(C2C=C(c3ccccc3)Oc3[nH]c(=O)[nH]c(=O)c32)cc1.
What is the InChIKey of 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile?
The InChIKey is MAHIQFYQPQXYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-11-12-6-8-13(9-7-12)15-10-16(14-4-2-1-3-5-14)26-19-17(15)18(24)22-20(25)23-19/h1-10,15H,(H2,22,23,24,25).
What are the key properties of 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile?
4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile has a molecular weight of 343.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-7-phenyl-1,5-dihydropyrano[2,3-d]pyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 617903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).