2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C21H20N4O5 — CID 24742106

IUPAC2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(C(=O)c4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H20N4O5/c1-2-13-12-16(26)29-19-17(13)18(27)22-21(23-19)30-24-15-8-10-25(11-9-15)20(28)14-6-4-3-5-7-14/h3-7,12H,2,8-11H2,1H3,(H,22,23,27)
InChIKeyOPWZFVJLVOBCLK-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.11
Rot. Bonds4

About 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24742106) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24742106
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(C(=O)c4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H20N4O5/c1-2-13-12-16(26)29-19-17(13)18(27)22-21(23-19)30-24-15-8-10-25(11-9-15)20(28)14-6-4-3-5-7-14/h3-7,12H,2,8-11H2,1H3,(H,22,23,27)
InChIKeyOPWZFVJLVOBCLK-UHFFFAOYSA-N
XLogP2.11
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24742106) is 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C3CCN(C(=O)c4ccccc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OPWZFVJLVOBCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-2-13-12-16(26)29-19-17(13)18(27)22-21(23-19)30-24-15-8-10-25(11-9-15)20(28)14-6-4-3-5-7-14/h3-7,12H,2,8-11H2,1H3,(H,22,23,27).
What are the key properties of 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 408.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzoylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24742106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).