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

C13H14BrN3O4S — CID 86660115

IUPAC2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H14BrN3O4S/c1-22(18,19)21-7-6-20-12-4-2-11(3-5-12)17-13-15-8-10(14)9-16-13/h2-5,8-9H,6-7H2,1H3,(H,15,16,17)
InChIKeyBGXIPLHEZPMADR-UHFFFAOYSA-N
MW388.24 g/mol
LogP2.34
Rot. Bonds7

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

2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate (PubChem CID 86660115) has the molecular formula C13H14BrN3O4S and a molecular weight of 388.24 g/mol. Its IUPAC name is 2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate
PubChem CID86660115
Molecular FormulaC13H14BrN3O4S
Molecular Weight388.24 g/mol
Exact Mass386.99
IUPAC Name2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H14BrN3O4S/c1-22(18,19)21-7-6-20-12-4-2-11(3-5-12)17-13-15-8-10(14)9-16-13/h2-5,8-9H,6-7H2,1H3,(H,15,16,17)
InChIKeyBGXIPLHEZPMADR-UHFFFAOYSA-N
XLogP2.34
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate (CID 86660115) is 2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOc1ccc(Nc2ncc(Br)cn2)cc1.
What is the InChIKey of 2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate?
The InChIKey is BGXIPLHEZPMADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4S/c1-22(18,19)21-7-6-20-12-4-2-11(3-5-12)17-13-15-8-10(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]phenoxy]ethyl methanesulfonate?
2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate has a molecular weight of 388.24 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromopyrimidin-2-yl)amino]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 86660115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).