methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate

C12H19N3O2S — CID 80963243

IUPACmethyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)nc(C(C)(C)C)n1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)11-14-8(13)7-9(15-11)18-6-5-10(16)17-4/h7H,5-6H2,1-4H3,(H2,13,14,15)
InChIKeySPLHNMUZEDMMLB-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.01
Rot. Bonds4

About methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80963243) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID80963243
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)nc(C(C)(C)C)n1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)11-14-8(13)7-9(15-11)18-6-5-10(16)17-4/h7H,5-6H2,1-4H3,(H2,13,14,15)
InChIKeySPLHNMUZEDMMLB-UHFFFAOYSA-N
XLogP2.01
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate (CID 80963243) is methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1cc(N)nc(C(C)(C)C)n1.
What is the InChIKey of methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is SPLHNMUZEDMMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)11-14-8(13)7-9(15-11)18-6-5-10(16)17-4/h7H,5-6H2,1-4H3,(H2,13,14,15).
What are the key properties of methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 269.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80963243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).