methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate

C8H10ClN3O2S — CID 1484271

IUPACmethyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)nc(N)n1
InChIInChI=1S/C8H10ClN3O2S/c1-14-7(13)2-3-15-6-4-5(9)11-8(10)12-6/h4H,2-3H2,1H3,(H2,10,11,12)
InChIKeyVQQABAJFCOYXSX-UHFFFAOYSA-N
MW247.71 g/mol
LogP1.37
Rot. Bonds4

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

methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate (PubChem CID 1484271) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate
PubChem CID1484271
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Namemethyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)nc(N)n1
InChIInChI=1S/C8H10ClN3O2S/c1-14-7(13)2-3-15-6-4-5(9)11-8(10)12-6/h4H,2-3H2,1H3,(H2,10,11,12)
InChIKeyVQQABAJFCOYXSX-UHFFFAOYSA-N
XLogP1.37
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate (CID 1484271) is methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1cc(Cl)nc(N)n1.
What is the InChIKey of methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is VQQABAJFCOYXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c1-14-7(13)2-3-15-6-4-5(9)11-8(10)12-6/h4H,2-3H2,1H3,(H2,10,11,12).
What are the key properties of methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 247.71 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 1484271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).