5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C19H16FN3O5 — CID 58925915

IUPAC5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(ON=C3CCOCC3)nc2o1
InChIInChI=1S/C19H16FN3O5/c20-13-3-1-2-11(9-13)8-12-10-15(24)27-18-16(12)17(25)21-19(22-18)28-23-14-4-6-26-7-5-14/h1-3,9-10H,4-8H2,(H,21,22,25)
InChIKeyPEVXEOCBABFGKD-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.15
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58925915) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58925915
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(ON=C3CCOCC3)nc2o1
InChIInChI=1S/C19H16FN3O5/c20-13-3-1-2-11(9-13)8-12-10-15(24)27-18-16(12)17(25)21-19(22-18)28-23-14-4-6-26-7-5-14/h1-3,9-10H,4-8H2,(H,21,22,25)
InChIKeyPEVXEOCBABFGKD-UHFFFAOYSA-N
XLogP2.15
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.15
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-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58925915) is 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(ON=C3CCOCC3)nc2o1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PEVXEOCBABFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5/c20-13-3-1-2-11(9-13)8-12-10-15(24)27-18-16(12)17(25)21-19(22-18)28-23-14-4-6-26-7-5-14/h1-3,9-10H,4-8H2,(H,21,22,25).
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 385.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58925915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).