2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide

C12H14BrN3S — CID 20982805

IUPAC2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide
SMILESBr.NCCSc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C12H13N3S.BrH/c13-6-7-16-12-8-11(14-9-15-12)10-4-2-1-3-5-10;/h1-5,8-9H,6-7,13H2;1H
InChIKeyWGLJKIRAPCQEHJ-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.77
Rot. Bonds4

About 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide

2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide (PubChem CID 20982805) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide.

Molecular Properties

Compound Name2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide
PubChem CID20982805
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide
SMILESBr.NCCSc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C12H13N3S.BrH/c13-6-7-16-12-8-11(14-9-15-12)10-4-2-1-3-5-10;/h1-5,8-9H,6-7,13H2;1H
InChIKeyWGLJKIRAPCQEHJ-UHFFFAOYSA-N
XLogP2.77
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide?
The IUPAC name of 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide (CID 20982805) is 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide.
What is the SMILES notation for 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide?
The canonical SMILES for 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide is Br.NCCSc1cc(-c2ccccc2)ncn1.
What is the InChIKey of 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide?
The InChIKey is WGLJKIRAPCQEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.BrH/c13-6-7-16-12-8-11(14-9-15-12)10-4-2-1-3-5-10;/h1-5,8-9H,6-7,13H2;1H.
What are the key properties of 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide?
2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide has a molecular weight of 312.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylpyrimidin-4-yl)sulfanylethanamine;hydrobromide is sourced from PubChem (CID 20982805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).