ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

C15H23N3O2S — CID 63919464

IUPACethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCNC(CSc1nccc(C)n1)(C(=O)OCC)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-4-17-15(12-6-7-12,13(19)20-5-2)10-21-14-16-9-8-11(3)18-14/h8-9,12,17H,4-7,10H2,1-3H3
InChIKeyJNEIFGZYIYYURO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.20
Rot. Bonds8

About ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 63919464) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID63919464
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Nameethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCNC(CSc1nccc(C)n1)(C(=O)OCC)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-4-17-15(12-6-7-12,13(19)20-5-2)10-21-14-16-9-8-11(3)18-14/h8-9,12,17H,4-7,10H2,1-3H3
InChIKeyJNEIFGZYIYYURO-UHFFFAOYSA-N
XLogP2.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (CID 63919464) is ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is CCNC(CSc1nccc(C)n1)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is JNEIFGZYIYYURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-17-15(12-6-7-12,13(19)20-5-2)10-21-14-16-9-8-11(3)18-14/h8-9,12,17H,4-7,10H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 309.43 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 63919464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).