6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine

C17H15BrIN3S — CID 20545368

IUPAC6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine
SMILESCC(CSc1ccc(I)cc1)Nc1ncnc2ccc(Br)cc12
InChIInChI=1S/C17H15BrIN3S/c1-11(9-23-14-5-3-13(19)4-6-14)22-17-15-8-12(18)2-7-16(15)20-10-21-17/h2-8,10-11H,9H2,1H3,(H,20,21,22)
InChIKeyBMXSRKMVLOLSAG-UHFFFAOYSA-N
MW500.20 g/mol
LogP5.59
Rot. Bonds5

About 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine

6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine (PubChem CID 20545368) has the molecular formula C17H15BrIN3S and a molecular weight of 500.20 g/mol. Its IUPAC name is 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine
PubChem CID20545368
Molecular FormulaC17H15BrIN3S
Molecular Weight500.20 g/mol
Exact Mass498.92
IUPAC Name6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine
SMILESCC(CSc1ccc(I)cc1)Nc1ncnc2ccc(Br)cc12
InChIInChI=1S/C17H15BrIN3S/c1-11(9-23-14-5-3-13(19)4-6-14)22-17-15-8-12(18)2-7-16(15)20-10-21-17/h2-8,10-11H,9H2,1H3,(H,20,21,22)
InChIKeyBMXSRKMVLOLSAG-UHFFFAOYSA-N
XLogP5.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.20
LogP ≤ 55.59
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 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine (CID 20545368) is 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine is CC(CSc1ccc(I)cc1)Nc1ncnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine?
The InChIKey is BMXSRKMVLOLSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrIN3S/c1-11(9-23-14-5-3-13(19)4-6-14)22-17-15-8-12(18)2-7-16(15)20-10-21-17/h2-8,10-11H,9H2,1H3,(H,20,21,22).
What are the key properties of 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine?
6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine has a molecular weight of 500.20 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 20545368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).