2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate

C13H14BrN3O3S — CID 86660117

IUPAC2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H14BrN3O3S/c1-21(18,19)20-7-6-10-2-4-12(5-3-10)17-13-15-8-11(14)9-16-13/h2-5,8-9H,6-7H2,1H3,(H,15,16,17)
InChIKeyIDYHERWRASMJQJ-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.50
Rot. Bonds6

About 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate

2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate (PubChem CID 86660117) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate
PubChem CID86660117
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H14BrN3O3S/c1-21(18,19)20-7-6-10-2-4-12(5-3-10)17-13-15-8-11(14)9-16-13/h2-5,8-9H,6-7H2,1H3,(H,15,16,17)
InChIKeyIDYHERWRASMJQJ-UHFFFAOYSA-N
XLogP2.50
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate (CID 86660117) is 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(Nc2ncc(Br)cn2)cc1.
What is the InChIKey of 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate?
The InChIKey is IDYHERWRASMJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-21(18,19)20-7-6-10-2-4-12(5-3-10)17-13-15-8-11(14)9-16-13/h2-5,8-9H,6-7H2,1H3,(H,15,16,17).
What are the key properties of 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate?
2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate has a molecular weight of 372.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 86660117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).