methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate

C9H14N4O2S — CID 80798638

IUPACmethyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1cc(N)nc(SC)n1
InChIInChI=1S/C9H14N4O2S/c1-15-8(14)3-4-11-7-5-6(10)12-9(13-7)16-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13)
InChIKeyAJTUESALUXFIOR-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.76
Rot. Bonds5

About methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate

methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate (PubChem CID 80798638) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate
PubChem CID80798638
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Namemethyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1cc(N)nc(SC)n1
InChIInChI=1S/C9H14N4O2S/c1-15-8(14)3-4-11-7-5-6(10)12-9(13-7)16-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13)
InChIKeyAJTUESALUXFIOR-UHFFFAOYSA-N
XLogP0.76
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanoate
CID 80798105
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 80885615
methyl 3-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]propanoate
CID 80797128
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 80545317
4-N-(4-methylpentyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80831312
2-methylsulfanyl-4-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80828387
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
4-N-(cyclobutylmethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80782716
4-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]butanamide
CID 80791948
4-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80785928
methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate
CID 80964160
2-methylsulfanyl-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80808551

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate (CID 80798638) is methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1cc(N)nc(SC)n1.
What is the InChIKey of methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate?
The InChIKey is AJTUESALUXFIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-15-8(14)3-4-11-7-5-6(10)12-9(13-7)16-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13).
What are the key properties of methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate?
methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate has a molecular weight of 242.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 80798638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).