2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one

C15H11FIN3O — CID 67982009

IUPAC2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one
SMILESCc1ccc(-n2c(N)nc3ccc(I)cc3c2=O)c(F)c1
InChIInChI=1S/C15H11FIN3O/c1-8-2-5-13(11(16)6-8)20-14(21)10-7-9(17)3-4-12(10)19-15(20)18/h2-7H,1H3,(H2,18,19)
InChIKeyOMSCIRTWYGSFED-UHFFFAOYSA-N
MW395.18 g/mol
LogP3.02
Rot. Bonds1

About 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one

2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one (PubChem CID 67982009) has the molecular formula C15H11FIN3O and a molecular weight of 395.18 g/mol. Its IUPAC name is 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one
PubChem CID67982009
Molecular FormulaC15H11FIN3O
Molecular Weight395.18 g/mol
Exact Mass394.99
IUPAC Name2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one
SMILESCc1ccc(-n2c(N)nc3ccc(I)cc3c2=O)c(F)c1
InChIInChI=1S/C15H11FIN3O/c1-8-2-5-13(11(16)6-8)20-14(21)10-7-9(17)3-4-12(10)19-15(20)18/h2-7H,1H3,(H2,18,19)
InChIKeyOMSCIRTWYGSFED-UHFFFAOYSA-N
XLogP3.02
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one?
The IUPAC name of 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one (CID 67982009) is 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one.
What is the SMILES notation for 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one?
The canonical SMILES for 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one is Cc1ccc(-n2c(N)nc3ccc(I)cc3c2=O)c(F)c1.
What is the InChIKey of 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one?
The InChIKey is OMSCIRTWYGSFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FIN3O/c1-8-2-5-13(11(16)6-8)20-14(21)10-7-9(17)3-4-12(10)19-15(20)18/h2-7H,1H3,(H2,18,19).
What are the key properties of 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one?
2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one has a molecular weight of 395.18 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-fluoro-4-methylphenyl)-6-iodoquinazolin-4-one is sourced from PubChem (CID 67982009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).