2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine

C12H12BrN3S — CID 55234684

IUPAC2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine
SMILESNCC(Sc1ccncn1)c1ccccc1Br
InChIInChI=1S/C12H12BrN3S/c13-10-4-2-1-3-9(10)11(7-14)17-12-5-6-15-8-16-12/h1-6,8,11H,7,14H2
InChIKeyMYTITFUJCNASTE-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine

2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine (PubChem CID 55234684) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine
PubChem CID55234684
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine
SMILESNCC(Sc1ccncn1)c1ccccc1Br
InChIInChI=1S/C12H12BrN3S/c13-10-4-2-1-3-9(10)11(7-14)17-12-5-6-15-8-16-12/h1-6,8,11H,7,14H2
InChIKeyMYTITFUJCNASTE-UHFFFAOYSA-N
XLogP3.03
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine?
The IUPAC name of 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine (CID 55234684) is 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine.
What is the SMILES notation for 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine?
The canonical SMILES for 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine is NCC(Sc1ccncn1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine?
The InChIKey is MYTITFUJCNASTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c13-10-4-2-1-3-9(10)11(7-14)17-12-5-6-15-8-16-12/h1-6,8,11H,7,14H2.
What are the key properties of 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine?
2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine has a molecular weight of 310.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-pyrimidin-4-ylsulfanylethanamine is sourced from PubChem (CID 55234684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).