methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate

C9H13N3O2S — CID 80885244

IUPACmethyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCNc1nccc(SCCC(=O)OC)n1
InChIInChI=1S/C9H13N3O2S/c1-10-9-11-5-3-7(12-9)15-6-4-8(13)14-2/h3,5H,4,6H2,1-2H3,(H,10,11,12)
InChIKeySELZYWFPWFEKCB-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.17
Rot. Bonds5

About methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate

methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 80885244) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID80885244
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Namemethyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCNc1nccc(SCCC(=O)OC)n1
InChIInChI=1S/C9H13N3O2S/c1-10-9-11-5-3-7(12-9)15-6-4-8(13)14-2/h3,5H,4,6H2,1-2H3,(H,10,11,12)
InChIKeySELZYWFPWFEKCB-UHFFFAOYSA-N
XLogP1.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate (CID 80885244) is methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate is CNc1nccc(SCCC(=O)OC)n1.
What is the InChIKey of methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is SELZYWFPWFEKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-10-9-11-5-3-7(12-9)15-6-4-8(13)14-2/h3,5H,4,6H2,1-2H3,(H,10,11,12).
What are the key properties of methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 227.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methylamino)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 80885244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).