methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate

C9H10N4O2S — CID 43022442

IUPACmethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncc(C#N)c(N)n1
InChIInChI=1S/C9H10N4O2S/c1-5(8(14)15-2)16-9-12-4-6(3-10)7(11)13-9/h4-5H,1-2H3,(H2,11,12,13)
InChIKeyNAOJMGTXPLAXBR-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.58
Rot. Bonds3

About methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate

methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate (PubChem CID 43022442) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate
PubChem CID43022442
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Namemethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncc(C#N)c(N)n1
InChIInChI=1S/C9H10N4O2S/c1-5(8(14)15-2)16-9-12-4-6(3-10)7(11)13-9/h4-5H,1-2H3,(H2,11,12,13)
InChIKeyNAOJMGTXPLAXBR-UHFFFAOYSA-N
XLogP0.58
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 865204
4-amino-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylpyrimidine-5-carbonitrile
CID 43028554
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 863594
4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile
CID 130650777
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 46629914
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 40789608
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 17435985
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
CID 43028551
4-amino-2-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile
CID 94797218
4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile
CID 43058456
4-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
CID 40662804
(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
CID 8809320

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate (CID 43022442) is methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate is COC(=O)C(C)Sc1ncc(C#N)c(N)n1.
What is the InChIKey of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is NAOJMGTXPLAXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-5(8(14)15-2)16-9-12-4-6(3-10)7(11)13-9/h4-5H,1-2H3,(H2,11,12,13).
What are the key properties of methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate?
methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 238.27 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 43022442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).