2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one

C16H14IN3O — CID 90237321

IUPAC2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one
SMILESNCCc1nc2ccc(I)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C16H14IN3O/c17-11-6-7-14-13(10-11)16(21)20(15(19-14)8-9-18)12-4-2-1-3-5-12/h1-7,10H,8-9,18H2
InChIKeyGEURXXGQSCRWJX-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.49
Rot. Bonds3

About 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one

2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one (PubChem CID 90237321) has the molecular formula C16H14IN3O and a molecular weight of 391.21 g/mol. Its IUPAC name is 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one
PubChem CID90237321
Molecular FormulaC16H14IN3O
Molecular Weight391.21 g/mol
Exact Mass391.02
IUPAC Name2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one
SMILESNCCc1nc2ccc(I)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C16H14IN3O/c17-11-6-7-14-13(10-11)16(21)20(15(19-14)8-9-18)12-4-2-1-3-5-12/h1-7,10H,8-9,18H2
InChIKeyGEURXXGQSCRWJX-UHFFFAOYSA-N
XLogP2.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.49
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-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one?
The IUPAC name of 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one (CID 90237321) is 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one?
The canonical SMILES for 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one is NCCc1nc2ccc(I)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one?
The InChIKey is GEURXXGQSCRWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O/c17-11-6-7-14-13(10-11)16(21)20(15(19-14)8-9-18)12-4-2-1-3-5-12/h1-7,10H,8-9,18H2.
What are the key properties of 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one?
2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one has a molecular weight of 391.21 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one is sourced from PubChem (CID 90237321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).