ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

C13H19N3O2S — CID 62267879

IUPACethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12(17)11(16-10-4-5-10)8-19-13-14-7-6-9(2)15-13/h6-7,10-11,16H,3-5,8H2,1-2H3
InChIKeyQXNFVBCKPDCMAI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.56
Rot. Bonds7

About ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 62267879) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID62267879
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12(17)11(16-10-4-5-10)8-19-13-14-7-6-9(2)15-13/h6-7,10-11,16H,3-5,8H2,1-2H3
InChIKeyQXNFVBCKPDCMAI-UHFFFAOYSA-N
XLogP1.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
CID 63034367
ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603828
2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
CID 62269637
N-[1-cyclopentyl-2-(4-methylpyrimidin-2-yl)sulfanylethyl]propan-1-amine
CID 104755524
1-cyclopentyl-N-methyl-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
CID 104755526
ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate
CID 79357158
N-[1-cyclohexyl-2-(4-methylpyrimidin-2-yl)sulfanylethyl]propan-1-amine
CID 104755528
2-amino-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62269830
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632
methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
CID 102925697
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (CID 62267879) is ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is CCOC(=O)C(CSc1nccc(C)n1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is QXNFVBCKPDCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-18-12(17)11(16-10-4-5-10)8-19-13-14-7-6-9(2)15-13/h6-7,10-11,16H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 62267879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).