1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid

C12H17N3O2S — CID 79635477

IUPAC1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCc1cnc(SC2CCCC(N)(C(=O)O)C2)nc1
InChIInChI=1S/C12H17N3O2S/c1-8-6-14-11(15-7-8)18-9-3-2-4-12(13,5-9)10(16)17/h6-7,9H,2-5,13H2,1H3,(H,16,17)
InChIKeyMCBWLZATLZYOLK-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.60
Rot. Bonds3

About 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid

1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 79635477) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID79635477
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCc1cnc(SC2CCCC(N)(C(=O)O)C2)nc1
InChIInChI=1S/C12H17N3O2S/c1-8-6-14-11(15-7-8)18-9-3-2-4-12(13,5-9)10(16)17/h6-7,9H,2-5,13H2,1H3,(H,16,17)
InChIKeyMCBWLZATLZYOLK-UHFFFAOYSA-N
XLogP1.60
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxamide
CID 79635146
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 79654188
1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid
CID 107782067
1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79654079
[1-(methylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentyl]methanol
CID 79647631
1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79656489
1-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 106925119
1-amino-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxamide
CID 79634834
1-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 113298762
1-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxamide
CID 79634964
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775
1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 79635794

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid (CID 79635477) is 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid is Cc1cnc(SC2CCCC(N)(C(=O)O)C2)nc1.
What is the InChIKey of 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is MCBWLZATLZYOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-6-14-11(15-7-8)18-9-3-2-4-12(13,5-9)10(16)17/h6-7,9H,2-5,13H2,1H3,(H,16,17).
What are the key properties of 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid?
1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).