1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid

C13H19N3O2S — CID 79654188

IUPAC1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(Sc2ncc(C)cn2)C1
InChIInChI=1S/C13H19N3O2S/c1-3-16-13(11(17)18)5-4-10(6-13)19-12-14-7-9(2)8-15-12/h7-8,10,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyWXJGVFVEGOPTIQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.86
Rot. Bonds5

About 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid

1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 79654188) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID79654188
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(Sc2ncc(C)cn2)C1
InChIInChI=1S/C13H19N3O2S/c1-3-16-13(11(17)18)5-4-10(6-13)19-12-14-7-9(2)8-15-12/h7-8,10,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyWXJGVFVEGOPTIQ-UHFFFAOYSA-N
XLogP1.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.86
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
ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654016
1-(ethylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 79634682
1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79635477
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79634039
[1-(methylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentyl]methanol
CID 79647631
3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79654443
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
ethyl 1-(ethylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654009
1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654184
1-(ethylamino)-3-(2-methylimidazol-1-yl)cyclopentane-1-carboxylic acid
CID 79651601

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid (CID 79654188) is 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCC(Sc2ncc(C)cn2)C1.
What is the InChIKey of 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is WXJGVFVEGOPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-16-13(11(17)18)5-4-10(6-13)19-12-14-7-9(2)8-15-12/h7-8,10,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid?
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).