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

C16H14N2O4 — CID 70683894

IUPAC5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCCc3ccccc3)cc(=O)oc2[nH]1
InChIInChI=1S/C16H14N2O4/c19-12-9-11(8-4-7-10-5-2-1-3-6-10)13-14(20)17-16(21)18-15(13)22-12/h1-3,5-6,9H,4,7-8H2,(H2,17,18,20,21)
InChIKeyUTGQMIPPJLXIPQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.34
Rot. Bonds4

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

5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 70683894) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID70683894
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCCc3ccccc3)cc(=O)oc2[nH]1
InChIInChI=1S/C16H14N2O4/c19-12-9-11(8-4-7-10-5-2-1-3-6-10)13-14(20)17-16(21)18-15(13)22-12/h1-3,5-6,9H,4,7-8H2,(H2,17,18,20,21)
InChIKeyUTGQMIPPJLXIPQ-UHFFFAOYSA-N
XLogP1.34
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 70683894) is 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is O=c1[nH]c(=O)c2c(CCCc3ccccc3)cc(=O)oc2[nH]1.
What is the InChIKey of 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is UTGQMIPPJLXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-12-9-11(8-4-7-10-5-2-1-3-6-10)13-14(20)17-16(21)18-15(13)22-12/h1-3,5-6,9H,4,7-8H2,(H2,17,18,20,21).
What are the key properties of 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 298.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 70683894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).