1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H23N3O3S — CID 120544179

IUPAC1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)NCC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C16H23N3O3S/c1-11-8-12(2)19-15(18-11)23-9-13(20)17-10-16(14(21)22)6-4-3-5-7-16/h8H,3-7,9-10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyCLOMMSNKXOBTTL-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.34
Rot. Bonds6

About 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544179) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544179
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)NCC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C16H23N3O3S/c1-11-8-12(2)19-15(18-11)23-9-13(20)17-10-16(14(21)22)6-4-3-5-7-16/h8H,3-7,9-10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyCLOMMSNKXOBTTL-UHFFFAOYSA-N
XLogP2.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
CID 60513656
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
1-[[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543650
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361689
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid
CID 119250170
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
1-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445107
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(methylamino)propyl]acetamide
CID 120833140
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713
N-(2-amino-1-cyclohexylethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 119591556
1-[[(1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543687

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544179) is 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(C)nc(SCC(=O)NCC2(C(=O)O)CCCCC2)n1.
What is the InChIKey of 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CLOMMSNKXOBTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-8-12(2)19-15(18-11)23-9-13(20)17-10-16(14(21)22)6-4-3-5-7-16/h8H,3-7,9-10H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 337.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).