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

C9H15N3O3S — CID 63794031

IUPAC3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
SMILESCS(=O)(=O)CCNCCn1cnccc1=O
InChIInChI=1S/C9H15N3O3S/c1-16(14,15)7-5-10-4-6-12-8-11-3-2-9(12)13/h2-3,8,10H,4-7H2,1H3
InChIKeyLJXJWTGXXAQEIM-UHFFFAOYSA-N
MW245.30 g/mol
LogP-1.12
Rot. Bonds6

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

3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one (PubChem CID 63794031) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
PubChem CID63794031
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
SMILESCS(=O)(=O)CCNCCn1cnccc1=O
InChIInChI=1S/C9H15N3O3S/c1-16(14,15)7-5-10-4-6-12-8-11-3-2-9(12)13/h2-3,8,10H,4-7H2,1H3
InChIKeyLJXJWTGXXAQEIM-UHFFFAOYSA-N
XLogP-1.12
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-1.12
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 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one (CID 63794031) is 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one is CS(=O)(=O)CCNCCn1cnccc1=O.
What is the InChIKey of 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
The InChIKey is LJXJWTGXXAQEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-16(14,15)7-5-10-4-6-12-8-11-3-2-9(12)13/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one?
3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one has a molecular weight of 245.30 g/mol, XLogP of -1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63794031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).