1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one

C12H13N3O3S — CID 786691

IUPAC1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1
InChIInChI=1S/C12H13N3O3S/c1-8-7-9(2)15(12(16)14-8)19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
InChIKeyWHSFESQVBRKCEG-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.68
Rot. Bonds2

About 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one

1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one (PubChem CID 786691) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one
PubChem CID786691
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1
InChIInChI=1S/C12H13N3O3S/c1-8-7-9(2)15(12(16)14-8)19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
InChIKeyWHSFESQVBRKCEG-UHFFFAOYSA-N
XLogP0.68
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one (CID 786691) is 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1.
What is the InChIKey of 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one?
The InChIKey is WHSFESQVBRKCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-7-9(2)15(12(16)14-8)19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one?
1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one has a molecular weight of 279.32 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)sulfonyl-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 786691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).