3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid

C14H21N3O2S — CID 79635775

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2nc(C)cc(C)n2)C1
InChIInChI=1S/C14H21N3O2S/c1-9-7-10(2)17-13(16-9)20-11-5-4-6-14(8-11,15-3)12(18)19/h7,11,15H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyZFERNZDGLLZVQT-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.17
Rot. Bonds4

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 79635775) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID79635775
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2nc(C)cc(C)n2)C1
InChIInChI=1S/C14H21N3O2S/c1-9-7-10(2)17-13(16-9)20-11-5-4-6-14(8-11,15-3)12(18)19/h7,11,15H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyZFERNZDGLLZVQT-UHFFFAOYSA-N
XLogP2.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
CID 102925709
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635948
[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79638793
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79633905
1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 106925068
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79634675
3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654341
1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide
CID 79635303
1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79633892
3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654085
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 102925791
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634311

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid (CID 79635775) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(Sc2nc(C)cc(C)n2)C1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZFERNZDGLLZVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9-7-10(2)17-13(16-9)20-11-5-4-6-14(8-11,15-3)12(18)19/h7,11,15H,4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 295.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).