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

C17H18N2O4 — CID 24954201

IUPAC5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC3CC3)c2c(=O)[nH]1
InChIInChI=1S/C17H18N2O4/c1-2-3-4-9-22-17-18-15(21)14-12(8-7-11-5-6-11)10-13(20)23-16(14)19-17/h10-11H,2,5-9H2,1H3,(H,18,19,21)
InChIKeyMFDZQYLWYJZGPT-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.01
Rot. Bonds5

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

5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24954201) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24954201
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC#CCOc1nc2oc(=O)cc(CCC3CC3)c2c(=O)[nH]1
InChIInChI=1S/C17H18N2O4/c1-2-3-4-9-22-17-18-15(21)14-12(8-7-11-5-6-11)10-13(20)23-16(14)19-17/h10-11H,2,5-9H2,1H3,(H,18,19,21)
InChIKeyMFDZQYLWYJZGPT-UHFFFAOYSA-N
XLogP2.01
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.01
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-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24954201) is 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC#CCOc1nc2oc(=O)cc(CCC3CC3)c2c(=O)[nH]1.
What is the InChIKey of 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is MFDZQYLWYJZGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-3-4-9-22-17-18-15(21)14-12(8-7-11-5-6-11)10-13(20)23-16(14)19-17/h10-11H,2,5-9H2,1H3,(H,18,19,21).
What are the key properties of 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 314.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethyl)-2-pent-2-ynoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24954201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).