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

C21H19FN4O5 — CID 58925951

IUPAC5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(C(=O)c4ccc(F)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H19FN4O5/c1-2-12-11-16(27)30-19-17(12)18(28)23-21(24-19)31-25-15-7-9-26(10-8-15)20(29)13-3-5-14(22)6-4-13/h3-6,11H,2,7-10H2,1H3,(H,23,24,28)
InChIKeyNUNGQVKHQQCWFC-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.25
Rot. Bonds4

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

5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58925951) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58925951
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(C(=O)c4ccc(F)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H19FN4O5/c1-2-12-11-16(27)30-19-17(12)18(28)23-21(24-19)31-25-15-7-9-26(10-8-15)20(29)13-3-5-14(22)6-4-13/h3-6,11H,2,7-10H2,1H3,(H,23,24,28)
InChIKeyNUNGQVKHQQCWFC-UHFFFAOYSA-N
XLogP2.25
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.25
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 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58925951) is 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C3CCN(C(=O)c4ccc(F)cc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is NUNGQVKHQQCWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-2-12-11-16(27)30-19-17(12)18(28)23-21(24-19)31-25-15-7-9-26(10-8-15)20(29)13-3-5-14(22)6-4-13/h3-6,11H,2,7-10H2,1H3,(H,23,24,28).
What are the key properties of 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 426.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[1-(4-fluorobenzoyl)piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58925951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).