methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate

C13H19N3O4S — CID 166513391

IUPACmethyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate
SMILESCOC[C@H](C)N(CC(=O)OC)c1nc(SC)ncc1C=O
InChIInChI=1S/C13H19N3O4S/c1-9(8-19-2)16(6-11(18)20-3)12-10(7-17)5-14-13(15-12)21-4/h5,7,9H,6,8H2,1-4H3/t9-/m0/s1
InChIKeyGLRXDGPZTSHJPY-VIFPVBQESA-N
MW313.38 g/mol
LogP1.03
Rot. Bonds8

About methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate

methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate (PubChem CID 166513391) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate
PubChem CID166513391
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate
SMILESCOC[C@H](C)N(CC(=O)OC)c1nc(SC)ncc1C=O
InChIInChI=1S/C13H19N3O4S/c1-9(8-19-2)16(6-11(18)20-3)12-10(7-17)5-14-13(15-12)21-4/h5,7,9H,6,8H2,1-4H3/t9-/m0/s1
InChIKeyGLRXDGPZTSHJPY-VIFPVBQESA-N
XLogP1.03
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate?
The IUPAC name of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate (CID 166513391) is methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate is COC[C@H](C)N(CC(=O)OC)c1nc(SC)ncc1C=O.
What is the InChIKey of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate?
The InChIKey is GLRXDGPZTSHJPY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9(8-19-2)16(6-11(18)20-3)12-10(7-17)5-14-13(15-12)21-4/h5,7,9H,6,8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate?
methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate has a molecular weight of 313.38 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate is sourced from PubChem (CID 166513391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).