2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid

C15H17N3O6S — CID 4110629

IUPAC2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid
SMILESCc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C15H17N3O6S/c1-8-4-9(2)6-11(5-8)18(7-12(19)20)25(23,24)13-10(3)16-15(22)17-14(13)21/h4-6H,7H2,1-3H3,(H,19,20)(H2,16,17,21,22)
InChIKeyKATIUSVACJTTAN-UHFFFAOYSA-N
MW367.38 g/mol
LogP0.27
Rot. Bonds5

About 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid

2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid (PubChem CID 4110629) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid
PubChem CID4110629
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid
SMILESCc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C15H17N3O6S/c1-8-4-9(2)6-11(5-8)18(7-12(19)20)25(23,24)13-10(3)16-15(22)17-14(13)21/h4-6H,7H2,1-3H3,(H,19,20)(H2,16,17,21,22)
InChIKeyKATIUSVACJTTAN-UHFFFAOYSA-N
XLogP0.27
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]-N-(4-methylphenyl)acetamide
CID 20862141
2-(3,5-dimethyl-N-pyridin-3-ylsulfonylanilino)acetic acid
CID 3590660
2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid
CID 4304955
2-(N-formyl-3,5-dimethylanilino)acetic acid
CID 12644851
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid
CID 3453928
2-[(3,5-dimethylphenyl)-ethylsulfamoyl]furan-3-carboxylic acid
CID 154780386
N-[(2-chlorophenyl)methyl]-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,5-dimethylanilino]acetamide
CID 20858842
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetic acid
CID 126459099
N-(3,5-dimethylphenyl)-2-(3,5-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
CID 50760317
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,5-dimethylphenyl)acetamide
CID 51345362
methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
CID 91671548

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid (CID 4110629) is 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid is Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid?
The InChIKey is KATIUSVACJTTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-8-4-9(2)6-11(5-8)18(7-12(19)20)25(23,24)13-10(3)16-15(22)17-14(13)21/h4-6H,7H2,1-3H3,(H,19,20)(H2,16,17,21,22).
What are the key properties of 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid?
2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid has a molecular weight of 367.38 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]acetic acid is sourced from PubChem (CID 4110629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).