ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate

C14H21N3O2S — CID 63034367

IUPACethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CCSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C14H21N3O2S/c1-3-19-13(18)12(17-11-4-5-11)7-9-20-14-15-8-6-10(2)16-14/h6,8,11-12,17H,3-5,7,9H2,1-2H3
InChIKeyRNEVDNDMTUDRLC-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.95
Rot. Bonds8

About ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate

ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 63034367) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID63034367
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CCSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C14H21N3O2S/c1-3-19-13(18)12(17-11-4-5-11)7-9-20-14-15-8-6-10(2)16-14/h6,8,11-12,17H,3-5,7,9H2,1-2H3
InChIKeyRNEVDNDMTUDRLC-UHFFFAOYSA-N
XLogP1.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(cyclopropylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 62267879
ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
2-(methylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanamide
CID 63034714
ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
CID 63035698
ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate
CID 79357158
3-(4-methylpyrimidin-2-yl)sulfanylpropanehydrazide
CID 63582535
ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63033737
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107782130
ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603828
2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
CID 65043177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate (CID 63034367) is ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate is CCOC(=O)C(CCSc1nccc(C)n1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is RNEVDNDMTUDRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-19-13(18)12(17-11-4-5-11)7-9-20-14-15-8-6-10(2)16-14/h6,8,11-12,17H,3-5,7,9H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate?
ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 295.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 63034367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).