ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

C15H25N3O2S — CID 65040776

IUPACethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCNC(C)(CSc1nc(C)c(C)c(C)n1)C(=O)OCC
InChIInChI=1S/C15H25N3O2S/c1-7-16-15(6,13(19)20-8-2)9-21-14-17-11(4)10(3)12(5)18-14/h16H,7-9H2,1-6H3
InChIKeyCYWIIRZJJFHGCE-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.43
Rot. Bonds7

About ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 65040776) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID65040776
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nameethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCNC(C)(CSc1nc(C)c(C)c(C)n1)C(=O)OCC
InChIInChI=1S/C15H25N3O2S/c1-7-16-15(6,13(19)20-8-2)9-21-14-17-11(4)10(3)12(5)18-14/h16H,7-9H2,1-6H3
InChIKeyCYWIIRZJJFHGCE-UHFFFAOYSA-N
XLogP2.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (CID 65040776) is ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is CCNC(C)(CSc1nc(C)c(C)c(C)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is CYWIIRZJJFHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-7-16-15(6,13(19)20-8-2)9-21-14-17-11(4)10(3)12(5)18-14/h16H,7-9H2,1-6H3.
What are the key properties of ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 311.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-2-methyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 65040776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).