5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one

C8H14N4O3S — CID 136870784

IUPAC5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)CCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H14N4O3S/c1-2-16(14,15)4-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13)
InChIKeyLPLHXIQPLFGSLR-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.80
Rot. Bonds5

About 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one

5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one (PubChem CID 136870784) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
PubChem CID136870784
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)CCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H14N4O3S/c1-2-16(14,15)4-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13)
InChIKeyLPLHXIQPLFGSLR-UHFFFAOYSA-N
XLogP-0.80
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one (CID 136870784) is 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one is CCS(=O)(=O)CCNc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
The InChIKey is LPLHXIQPLFGSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-2-16(14,15)4-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4,9H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one has a molecular weight of 246.29 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136870784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).