[2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate

C15H12IN2O5P — CID 135978113

IUPAC[2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccccc1-c1nc2ccc(I)cc2c(=O)[nH]1
InChIInChI=1S/C15H12IN2O5P/c1-22-24(20,21)23-13-5-3-2-4-10(13)14-17-12-7-6-9(16)8-11(12)15(19)18-14/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeyDIUZTHOJNIDFBT-UHFFFAOYSA-N
MW458.15 g/mol
LogP3.32
Rot. Bonds4

About [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate

[2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate (PubChem CID 135978113) has the molecular formula C15H12IN2O5P and a molecular weight of 458.15 g/mol. Its IUPAC name is [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate
PubChem CID135978113
Molecular FormulaC15H12IN2O5P
Molecular Weight458.15 g/mol
Exact Mass457.95
IUPAC Name[2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccccc1-c1nc2ccc(I)cc2c(=O)[nH]1
InChIInChI=1S/C15H12IN2O5P/c1-22-24(20,21)23-13-5-3-2-4-10(13)14-17-12-7-6-9(16)8-11(12)15(19)18-14/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeyDIUZTHOJNIDFBT-UHFFFAOYSA-N
XLogP3.32
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate?
The IUPAC name of [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate (CID 135978113) is [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate.
What is the SMILES notation for [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate?
The canonical SMILES for [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate is COP(=O)(O)Oc1ccccc1-c1nc2ccc(I)cc2c(=O)[nH]1.
What is the InChIKey of [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate?
The InChIKey is DIUZTHOJNIDFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN2O5P/c1-22-24(20,21)23-13-5-3-2-4-10(13)14-17-12-7-6-9(16)8-11(12)15(19)18-14/h2-8H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate?
[2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate has a molecular weight of 458.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-iodo-4-oxo-3H-quinazolin-2-yl)phenyl] methyl hydrogen phosphate is sourced from PubChem (CID 135978113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).