1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea

C7H11N5O5S2 — CID 19778768

IUPAC1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea
SMILESCN(S(C)(=O)=O)S(=O)(=O)NC(=O)Nc1ncccn1
InChIInChI=1S/C7H11N5O5S2/c1-12(18(2,14)15)19(16,17)11-7(13)10-6-8-4-3-5-9-6/h3-5H,1-2H3,(H2,8,9,10,11,13)
InChIKeyPXTQHGXYLRWEFL-UHFFFAOYSA-N
MW309.33 g/mol
LogP-1.27
Rot. Bonds4

About 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea

1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea (PubChem CID 19778768) has the molecular formula C7H11N5O5S2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea
PubChem CID19778768
Molecular FormulaC7H11N5O5S2
Molecular Weight309.33 g/mol
Exact Mass309.02
IUPAC Name1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea
SMILESCN(S(C)(=O)=O)S(=O)(=O)NC(=O)Nc1ncccn1
InChIInChI=1S/C7H11N5O5S2/c1-12(18(2,14)15)19(16,17)11-7(13)10-6-8-4-3-5-9-6/h3-5H,1-2H3,(H2,8,9,10,11,13)
InChIKeyPXTQHGXYLRWEFL-UHFFFAOYSA-N
XLogP-1.27
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea (CID 19778768) is 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea is CN(S(C)(=O)=O)S(=O)(=O)NC(=O)Nc1ncccn1.
What is the InChIKey of 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea?
The InChIKey is PXTQHGXYLRWEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O5S2/c1-12(18(2,14)15)19(16,17)11-7(13)10-6-8-4-3-5-9-6/h3-5H,1-2H3,(H2,8,9,10,11,13).
What are the key properties of 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea?
1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea has a molecular weight of 309.33 g/mol, XLogP of -1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(methylsulfonyl)sulfamoyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 19778768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).