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

C21H20FN3O4 — CID 58187284

IUPAC5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H20FN3O4/c1-12-5-7-16(8-6-12)25-29-21-23-19(27)18-14(11-17(26)28-20(18)24-21)9-13-3-2-4-15(22)10-13/h2-4,10-12H,5-9H2,1H3,(H,23,24,27)/b25-16-
InChIKeyWEAGPFLGFSJRLD-XYGWBWBKSA-N
MW397.41 g/mol
LogP3.55
Rot. Bonds4

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

5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187284) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187284
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H20FN3O4/c1-12-5-7-16(8-6-12)25-29-21-23-19(27)18-14(11-17(26)28-20(18)24-21)9-13-3-2-4-15(22)10-13/h2-4,10-12H,5-9H2,1H3,(H,23,24,27)/b25-16-
InChIKeyWEAGPFLGFSJRLD-XYGWBWBKSA-N
XLogP3.55
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187284) is 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is WEAGPFLGFSJRLD-XYGWBWBKSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-12-5-7-16(8-6-12)25-29-21-23-19(27)18-14(11-17(26)28-20(18)24-21)9-13-3-2-4-15(22)10-13/h2-4,10-12H,5-9H2,1H3,(H,23,24,27)/b25-16-.
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 397.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).