tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

C11H18N4O2S — CID 64687316

IUPACtert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O2S/c1-6(9(16)17-11(2,3)4)18-10-14-7(12)5-8(13)15-10/h5-6H,1-4H3,(H4,12,13,14,15)
InChIKeyYCFSFJZPYJFMSA-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.46
Rot. Bonds3

About tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (PubChem CID 64687316) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
PubChem CID64687316
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Nametert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O2S/c1-6(9(16)17-11(2,3)4)18-10-14-7(12)5-8(13)15-10/h5-6H,1-4H3,(H4,12,13,14,15)
InChIKeyYCFSFJZPYJFMSA-UHFFFAOYSA-N
XLogP1.46
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (CID 64687316) is tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is CC(Sc1nc(N)cc(N)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is YCFSFJZPYJFMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-6(9(16)17-11(2,3)4)18-10-14-7(12)5-8(13)15-10/h5-6H,1-4H3,(H4,12,13,14,15).
What are the key properties of tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 270.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 64687316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).