ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate

C12H16N4O2S — CID 3189522

IUPACethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1ncc(C#N)c(N)n1)C(C)C
InChIInChI=1S/C12H16N4O2S/c1-4-18-11(17)9(7(2)3)19-12-15-6-8(5-13)10(14)16-12/h6-7,9H,4H2,1-3H3,(H2,14,15,16)
InChIKeyWKUKAYUIRIZZPI-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.61
Rot. Bonds5

About ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate

ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate (PubChem CID 3189522) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate
PubChem CID3189522
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1ncc(C#N)c(N)n1)C(C)C
InChIInChI=1S/C12H16N4O2S/c1-4-18-11(17)9(7(2)3)19-12-15-6-8(5-13)10(14)16-12/h6-7,9H,4H2,1-3H3,(H2,14,15,16)
InChIKeyWKUKAYUIRIZZPI-UHFFFAOYSA-N
XLogP1.61
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate (CID 3189522) is ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate is CCOC(=O)C(Sc1ncc(C#N)c(N)n1)C(C)C.
What is the InChIKey of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate?
The InChIKey is WKUKAYUIRIZZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-18-11(17)9(7(2)3)19-12-15-6-8(5-13)10(14)16-12/h6-7,9H,4H2,1-3H3,(H2,14,15,16).
What are the key properties of ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate?
ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate has a molecular weight of 280.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 3189522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).