2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one

C11H19N3O3S — CID 136955107

IUPAC2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(C(C)S(C)(=O)=O)n1
InChIInChI=1S/C11H19N3O3S/c1-4-5-12-7-9-6-10(15)14-11(13-9)8(2)18(3,16)17/h6,8,12H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyPPSJYSOTACVVJH-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.38
Rot. Bonds6

About 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one

2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 136955107) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
PubChem CID136955107
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(C(C)S(C)(=O)=O)n1
InChIInChI=1S/C11H19N3O3S/c1-4-5-12-7-9-6-10(15)14-11(13-9)8(2)18(3,16)17/h6,8,12H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyPPSJYSOTACVVJH-UHFFFAOYSA-N
XLogP0.38
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxypropyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136852167
2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136827172
4-butyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136805670
2-(1-methoxy-4-methylcyclohexyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 137017949
2-(1-methoxybutyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136965380
N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 116633397
4-(methoxymethyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 135506238
4-(ethylaminomethyl)-2-(2-methoxypropyl)-1H-pyrimidin-6-one
CID 136852165
2-(1-methoxypropan-2-yl)-4-propyl-1H-pyrimidin-6-one
CID 136930623
4-(2-methylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974229
N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116633346
4-(1-methylpyrazol-4-yl)-2-(1-methylsulfonylethyl)-1H-pyrimidin-6-one
CID 136771755

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one (CID 136955107) is 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one is CCCNCc1cc(=O)[nH]c(C(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is PPSJYSOTACVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-4-5-12-7-9-6-10(15)14-11(13-9)8(2)18(3,16)17/h6,8,12H,4-5,7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one?
2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 273.36 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).