6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine

C18H17Br2N3S — CID 20545336

IUPAC6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine
SMILESBrc1cccc(SCCCCNc2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C18H17Br2N3S/c19-13-4-3-5-15(10-13)24-9-2-1-8-21-18-16-11-14(20)6-7-17(16)22-12-23-18/h3-7,10-12H,1-2,8-9H2,(H,21,22,23)
InChIKeyYLVAWMAQXUHYJF-UHFFFAOYSA-N
MW467.23 g/mol
LogP6.14
Rot. Bonds7

About 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine

6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine (PubChem CID 20545336) has the molecular formula C18H17Br2N3S and a molecular weight of 467.23 g/mol. Its IUPAC name is 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine
PubChem CID20545336
Molecular FormulaC18H17Br2N3S
Molecular Weight467.23 g/mol
Exact Mass464.95
IUPAC Name6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine
SMILESBrc1cccc(SCCCCNc2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C18H17Br2N3S/c19-13-4-3-5-15(10-13)24-9-2-1-8-21-18-16-11-14(20)6-7-17(16)22-12-23-18/h3-7,10-12H,1-2,8-9H2,(H,21,22,23)
InChIKeyYLVAWMAQXUHYJF-UHFFFAOYSA-N
XLogP6.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.23
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine (CID 20545336) is 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine is Brc1cccc(SCCCCNc2ncnc3ccc(Br)cc23)c1.
What is the InChIKey of 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine?
The InChIKey is YLVAWMAQXUHYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N3S/c19-13-4-3-5-15(10-13)24-9-2-1-8-21-18-16-11-14(20)6-7-17(16)22-12-23-18/h3-7,10-12H,1-2,8-9H2,(H,21,22,23).
What are the key properties of 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine?
6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine has a molecular weight of 467.23 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine is sourced from PubChem (CID 20545336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).