ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate

C14H21N3O2S — CID 79654016

IUPACethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCC(Sc2ncccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-3-17-14(12(18)19-4-2)7-6-11(10-14)20-13-15-8-5-9-16-13/h5,8-9,11,17H,3-4,6-7,10H2,1-2H3
InChIKeyANOFABCWGDJAAG-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.03
Rot. Bonds6

About ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate

ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate (PubChem CID 79654016) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
PubChem CID79654016
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCC(Sc2ncccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-3-17-14(12(18)19-4-2)7-6-11(10-14)20-13-15-8-5-9-16-13/h5,8-9,11,17H,3-4,6-7,10H2,1-2H3
InChIKeyANOFABCWGDJAAG-UHFFFAOYSA-N
XLogP2.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(ethylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654009
ethyl 1-(ethylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
CID 79653635
ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
methyl 1-(methylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654095
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 79654188
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxamide
CID 79635146
ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634825
ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
CID 107755552
ethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
CID 79654313
ethyl 3-[cyclopropyl(2-methylpropyl)amino]-1-(ethylamino)cyclopentane-1-carboxylate
CID 79646666

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate (CID 79654016) is ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate is CCNC1(C(=O)OCC)CCC(Sc2ncccn2)C1.
What is the InChIKey of ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate?
The InChIKey is ANOFABCWGDJAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-17-14(12(18)19-4-2)7-6-11(10-14)20-13-15-8-5-9-16-13/h5,8-9,11,17H,3-4,6-7,10H2,1-2H3.
What are the key properties of ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate?
ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 79654016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).