5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one

C10H16BrN3O3S — CID 66307943

IUPAC5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNCCS(C)(=O)=O)c(=O)c1Br
InChIInChI=1S/C10H16BrN3O3S/c1-8-9(11)10(15)14(7-13-8)5-3-12-4-6-18(2,16)17/h7,12H,3-6H2,1-2H3
InChIKeyZEOUXELECJQEQL-UHFFFAOYSA-N
MW338.23 g/mol
LogP-0.05
Rot. Bonds6

About 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one (PubChem CID 66307943) has the molecular formula C10H16BrN3O3S and a molecular weight of 338.23 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
PubChem CID66307943
Molecular FormulaC10H16BrN3O3S
Molecular Weight338.23 g/mol
Exact Mass337.01
IUPAC Name5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNCCS(C)(=O)=O)c(=O)c1Br
InChIInChI=1S/C10H16BrN3O3S/c1-8-9(11)10(15)14(7-13-8)5-3-12-4-6-18(2,16)17/h7,12H,3-6H2,1-2H3
InChIKeyZEOUXELECJQEQL-UHFFFAOYSA-N
XLogP-0.05
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 5-0.05
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-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one (CID 66307943) is 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one is Cc1ncn(CCNCCS(C)(=O)=O)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The InChIKey is ZEOUXELECJQEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O3S/c1-8-9(11)10(15)14(7-13-8)5-3-12-4-6-18(2,16)17/h7,12H,3-6H2,1-2H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one has a molecular weight of 338.23 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66307943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).