5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one

C9H14BrN3O3S — CID 66308100

IUPAC5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
SMILESCS(=O)(=O)CCNCCn1cncc(Br)c1=O
InChIInChI=1S/C9H14BrN3O3S/c1-17(15,16)5-3-11-2-4-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3
InChIKeyAPLDSNULPOETKJ-UHFFFAOYSA-N
MW324.20 g/mol
LogP-0.36
Rot. Bonds6

About 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one

5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one (PubChem CID 66308100) has the molecular formula C9H14BrN3O3S and a molecular weight of 324.20 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
PubChem CID66308100
Molecular FormulaC9H14BrN3O3S
Molecular Weight324.20 g/mol
Exact Mass322.99
IUPAC Name5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
SMILESCS(=O)(=O)CCNCCn1cncc(Br)c1=O
InChIInChI=1S/C9H14BrN3O3S/c1-17(15,16)5-3-11-2-4-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3
InChIKeyAPLDSNULPOETKJ-UHFFFAOYSA-N
XLogP-0.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one (CID 66308100) is 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one is CS(=O)(=O)CCNCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The InChIKey is APLDSNULPOETKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3S/c1-17(15,16)5-3-11-2-4-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3.
What are the key properties of 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one has a molecular weight of 324.20 g/mol, XLogP of -0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).