methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate

C11H18N4O3S — CID 113402006

IUPACmethyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCOCc1nc(NN)cc(SCCC(=O)OC)n1
InChIInChI=1S/C11H18N4O3S/c1-3-18-7-9-13-8(15-12)6-10(14-9)19-5-4-11(16)17-2/h6H,3-5,7,12H2,1-2H3,(H,13,14,15)
InChIKeyHKEGVOTYWHERBI-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.95
Rot. Bonds8

About methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate

methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate (PubChem CID 113402006) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate
PubChem CID113402006
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Namemethyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCOCc1nc(NN)cc(SCCC(=O)OC)n1
InChIInChI=1S/C11H18N4O3S/c1-3-18-7-9-13-8(15-12)6-10(14-9)19-5-4-11(16)17-2/h6H,3-5,7,12H2,1-2H3,(H,13,14,15)
InChIKeyHKEGVOTYWHERBI-UHFFFAOYSA-N
XLogP0.95
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-ethyl-6-hydrazinylpyrimidin-4-yl)sulfanylpropanoate
CID 80940205
methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
CID 80937339
[2-(ethoxymethyl)-6-(furan-2-ylmethylsulfanyl)pyrimidin-4-yl]hydrazine
CID 113402000
2-(ethoxymethyl)-6-pentylsulfanyl-N-propylpyrimidin-4-amine
CID 107765335
[2-(ethoxymethyl)-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 106928791
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
ethyl 2-(6-hydrazinyl-2-methylpyrimidin-4-yl)sulfanylacetate
CID 80923704
3-[[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]amino]-3-methylbutanamide
CID 114143246
[2-(ethoxymethyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-yl]hydrazine
CID 113401999
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 80885615
methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate
CID 80963243
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate (CID 113402006) is methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate is CCOCc1nc(NN)cc(SCCC(=O)OC)n1.
What is the InChIKey of methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is HKEGVOTYWHERBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-3-18-7-9-13-8(15-12)6-10(14-9)19-5-4-11(16)17-2/h6H,3-5,7,12H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 286.36 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 113402006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).