5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C15H9N3O4 — CID 59304600

IUPAC5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILES[C-]#[N+]c1ccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C15H9N3O4/c1-16-10-4-2-8(3-5-10)6-9-7-11(19)22-14-12(9)13(20)17-15(21)18-14/h2-5,7H,6H2,(H2,17,18,20,21)
InChIKeyBIIWZGRRUJVADL-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.31
Rot. Bonds2

About 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304600) has the molecular formula C15H9N3O4 and a molecular weight of 295.25 g/mol. Its IUPAC name is 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304600
Molecular FormulaC15H9N3O4
Molecular Weight295.25 g/mol
Exact Mass295.06
IUPAC Name5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILES[C-]#[N+]c1ccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C15H9N3O4/c1-16-10-4-2-8(3-5-10)6-9-7-11(19)22-14-12(9)13(20)17-15(21)18-14/h2-5,7H,6H2,(H2,17,18,20,21)
InChIKeyBIIWZGRRUJVADL-UHFFFAOYSA-N
XLogP1.31
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304600) is 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is [C-]#[N+]c1ccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is BIIWZGRRUJVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O4/c1-16-10-4-2-8(3-5-10)6-9-7-11(19)22-14-12(9)13(20)17-15(21)18-14/h2-5,7H,6H2,(H2,17,18,20,21).
What are the key properties of 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 295.25 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).