methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate

C15H25N3O2S — CID 65040923

IUPACmethyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCNC(C)(CCSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C15H25N3O2S/c1-7-16-15(5,13(19)20-6)8-9-21-14-17-11(3)10(2)12(4)18-14/h16H,7-9H2,1-6H3
InChIKeyAFHLXSAKAIZBMW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.43
Rot. Bonds7

About methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate

methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 65040923) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID65040923
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCNC(C)(CCSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C15H25N3O2S/c1-7-16-15(5,13(19)20-6)8-9-21-14-17-11(3)10(2)12(4)18-14/h16H,7-9H2,1-6H3
InChIKeyAFHLXSAKAIZBMW-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 methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate (CID 65040923) is methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate is CCNC(C)(CCSc1nc(C)c(C)c(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is AFHLXSAKAIZBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-7-16-15(5,13(19)20-6)8-9-21-14-17-11(3)10(2)12(4)18-14/h16H,7-9H2,1-6H3.
What are the key properties of methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate?
methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate 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 methyl 2-(ethylamino)-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 65040923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).