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

C7H12N4O3S — CID 136974227

IUPAC5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C7H12N4O3S/c1-15(13,14)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3,8H2,1H3,(H2,9,10,11,12)
InChIKeyZQKRKNGBEBRVAV-UHFFFAOYSA-N
MW232.26 g/mol
LogP-1.19
Rot. Bonds4

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

5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one (PubChem CID 136974227) has the molecular formula C7H12N4O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
PubChem CID136974227
Molecular FormulaC7H12N4O3S
Molecular Weight232.26 g/mol
Exact Mass232.06
IUPAC Name5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C7H12N4O3S/c1-15(13,14)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3,8H2,1H3,(H2,9,10,11,12)
InChIKeyZQKRKNGBEBRVAV-UHFFFAOYSA-N
XLogP-1.19
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.19
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-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one (CID 136974227) is 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one is CS(=O)(=O)CCNc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The InChIKey is ZQKRKNGBEBRVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S/c1-15(13,14)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3,8H2,1H3,(H2,9,10,11,12).
What are the key properties of 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one has a molecular weight of 232.26 g/mol, XLogP of -1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136974227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).