2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole

C19H15BrN4O2S — CID 86946071

IUPAC2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(C)c(OCc2nnc(Sc3ncnc4ccc(Br)cc34)o2)c1
InChIInChI=1S/C19H15BrN4O2S/c1-11-3-4-12(2)16(7-11)25-9-17-23-24-19(26-17)27-18-14-8-13(20)5-6-15(14)21-10-22-18/h3-8,10H,9H2,1-2H3
InChIKeyYELJGQYYEJQXQU-UHFFFAOYSA-N
MW443.33 g/mol
LogP5.12
Rot. Bonds5

About 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole

2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 86946071) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID86946071
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(C)c(OCc2nnc(Sc3ncnc4ccc(Br)cc34)o2)c1
InChIInChI=1S/C19H15BrN4O2S/c1-11-3-4-12(2)16(7-11)25-9-17-23-24-19(26-17)27-18-14-8-13(20)5-6-15(14)21-10-22-18/h3-8,10H,9H2,1-2H3
InChIKeyYELJGQYYEJQXQU-UHFFFAOYSA-N
XLogP5.12
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole (CID 86946071) is 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole is Cc1ccc(C)c(OCc2nnc(Sc3ncnc4ccc(Br)cc34)o2)c1.
What is the InChIKey of 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is YELJGQYYEJQXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-11-3-4-12(2)16(7-11)25-9-17-23-24-19(26-17)27-18-14-8-13(20)5-6-15(14)21-10-22-18/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 443.33 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromoquinazolin-4-yl)sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86946071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).