5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid

C14H15N3O4S — CID 119246211

IUPAC5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)NCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C14H15N3O4S/c1-8-5-9(2)17-14(16-8)22-7-12(18)15-6-10-3-4-11(21-10)13(19)20/h3-5H,6-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVSLQDBNNLVDXGU-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.79
Rot. Bonds6

About 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 119246211) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
PubChem CID119246211
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)NCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C14H15N3O4S/c1-8-5-9(2)17-14(16-8)22-7-12(18)15-6-10-3-4-11(21-10)13(19)20/h3-5H,6-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVSLQDBNNLVDXGU-UHFFFAOYSA-N
XLogP1.79
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119245936
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 39978344
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 34071150
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509675
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 30307528
2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245230
5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid
CID 79993972
5-[[[2-(3-methylphenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 75356368
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 47095842
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid
CID 119250170
5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]furan-2-carboxylic acid
CID 119246060
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30315085

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid (CID 119246211) is 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid is Cc1cc(C)nc(SCC(=O)NCc2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is VSLQDBNNLVDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8-5-9(2)17-14(16-8)22-7-12(18)15-6-10-3-4-11(21-10)13(19)20/h3-5H,6-7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).