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

C12H19N3O2S — CID 65040920

IUPACmethyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C12H19N3O2S/c1-7-8(2)14-12(15-9(7)3)18-6-10(13-4)11(16)17-5/h10,13H,6H2,1-5H3
InChIKeyPMQRPVIXFFOXBC-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.25
Rot. Bonds5

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

methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 65040920) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID65040920
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C12H19N3O2S/c1-7-8(2)14-12(15-9(7)3)18-6-10(13-4)11(16)17-5/h10,13H,6H2,1-5H3
InChIKeyPMQRPVIXFFOXBC-UHFFFAOYSA-N
XLogP1.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (CID 65040920) is methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is CNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is PMQRPVIXFFOXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7-8(2)14-12(15-9(7)3)18-6-10(13-4)11(16)17-5/h10,13H,6H2,1-5H3.
What are the key properties of methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 269.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 65040920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).