2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine

C11H7BrN4OS — CID 55251491

IUPAC2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Sc3ncc(Br)cn3)oc2c1
InChIInChI=1S/C11H7BrN4OS/c12-6-4-14-10(15-5-6)18-11-16-8-2-1-7(13)3-9(8)17-11/h1-5H,13H2
InChIKeyOJXJTJXDVJBDRT-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.11
Rot. Bonds2

About 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine

2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine (PubChem CID 55251491) has the molecular formula C11H7BrN4OS and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine
PubChem CID55251491
Molecular FormulaC11H7BrN4OS
Molecular Weight323.18 g/mol
Exact Mass321.95
IUPAC Name2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Sc3ncc(Br)cn3)oc2c1
InChIInChI=1S/C11H7BrN4OS/c12-6-4-14-10(15-5-6)18-11-16-8-2-1-7(13)3-9(8)17-11/h1-5H,13H2
InChIKeyOJXJTJXDVJBDRT-UHFFFAOYSA-N
XLogP3.11
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine (CID 55251491) is 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine is Nc1ccc2nc(Sc3ncc(Br)cn3)oc2c1.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine?
The InChIKey is OJXJTJXDVJBDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4OS/c12-6-4-14-10(15-5-6)18-11-16-8-2-1-7(13)3-9(8)17-11/h1-5H,13H2.
What are the key properties of 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine?
2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine has a molecular weight of 323.18 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 55251491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).