5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C19H16N2O4 — CID 24954940

IUPAC5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C19H16N2O4/c1-2-3-7-10-24-19-20-17(23)16-14(11-13-8-5-4-6-9-13)12-15(22)25-18(16)21-19/h4-6,8-9,12H,2,10-11H2,1H3,(H,20,21,23)
InChIKeyJTDSDFXNXHISRN-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.26
Rot. Bonds4

About 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24954940) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24954940
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C19H16N2O4/c1-2-3-7-10-24-19-20-17(23)16-14(11-13-8-5-4-6-9-13)12-15(22)25-18(16)21-19/h4-6,8-9,12H,2,10-11H2,1H3,(H,20,21,23)
InChIKeyJTDSDFXNXHISRN-UHFFFAOYSA-N
XLogP2.26
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24954940) is 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC#CCOc1nc2oc(=O)cc(Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JTDSDFXNXHISRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-3-7-10-24-19-20-17(23)16-14(11-13-8-5-4-6-9-13)12-15(22)25-18(16)21-19/h4-6,8-9,12H,2,10-11H2,1H3,(H,20,21,23).
What are the key properties of 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 336.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24954940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).