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

C21H19FN4O5 — CID 59389565

IUPAC2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(=O)N1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H19FN4O5/c1-12(27)26-7-5-16(6-8-26)25-31-21-23-19(29)18-14(11-17(28)30-20(18)24-21)9-13-3-2-4-15(22)10-13/h2-4,10-11H,5-9H2,1H3,(H,23,24,29)
InChIKeyXTFILKQHQFVIAI-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.98
Rot. Bonds4

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

2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59389565) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59389565
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(=O)N1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H19FN4O5/c1-12(27)26-7-5-16(6-8-26)25-31-21-23-19(29)18-14(11-17(28)30-20(18)24-21)9-13-3-2-4-15(22)10-13/h2-4,10-11H,5-9H2,1H3,(H,23,24,29)
InChIKeyXTFILKQHQFVIAI-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59389565) is 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC(=O)N1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XTFILKQHQFVIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-12(27)26-7-5-16(6-8-26)25-31-21-23-19(29)18-14(11-17(28)30-20(18)24-21)9-13-3-2-4-15(22)10-13/h2-4,10-11H,5-9H2,1H3,(H,23,24,29).
What are the key properties of 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 426.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59389565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).