[3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate

C23H14FN3O5S — CID 171347595

IUPAC[3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate
SMILESNc1nc(-c2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C23H14FN3O5S/c24-14-8-10-16(11-9-14)33(29,30)32-15-5-3-4-13(12-15)22-26-20-17-6-1-2-7-18(17)31-23(28)19(20)21(25)27-22/h1-12H,(H2,25,26,27)
InChIKeyPKPBBWLGAUDWLX-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.89
Rot. Bonds4

About [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate

[3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate (PubChem CID 171347595) has the molecular formula C23H14FN3O5S and a molecular weight of 463.45 g/mol. Its IUPAC name is [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate
PubChem CID171347595
Molecular FormulaC23H14FN3O5S
Molecular Weight463.45 g/mol
Exact Mass463.06
IUPAC Name[3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate
SMILESNc1nc(-c2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C23H14FN3O5S/c24-14-8-10-16(11-9-14)33(29,30)32-15-5-3-4-13(12-15)22-26-20-17-6-1-2-7-18(17)31-23(28)19(20)21(25)27-22/h1-12H,(H2,25,26,27)
InChIKeyPKPBBWLGAUDWLX-UHFFFAOYSA-N
XLogP3.89
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate (CID 171347595) is [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate is Nc1nc(-c2cccc(OS(=O)(=O)c3ccc(F)cc3)c2)nc2c1c(=O)oc1ccccc12.
What is the InChIKey of [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate?
The InChIKey is PKPBBWLGAUDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O5S/c24-14-8-10-16(11-9-14)33(29,30)32-15-5-3-4-13(12-15)22-26-20-17-6-1-2-7-18(17)31-23(28)19(20)21(25)27-22/h1-12H,(H2,25,26,27).
What are the key properties of [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate?
[3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate has a molecular weight of 463.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl)phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 171347595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).