methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate

C16H15N5O3S — CID 55481330

IUPACmethyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C16H15N5O3S/c1-21(12-6-4-3-5-11(12)15(23)24-2)13(22)9-25-16-19-8-10(7-17)14(18)20-16/h3-6,8H,9H2,1-2H3,(H2,18,19,20)
InChIKeyQULPZGDJOJAPET-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.47
Rot. Bonds5

About methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate

methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate (PubChem CID 55481330) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate
PubChem CID55481330
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Namemethyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C16H15N5O3S/c1-21(12-6-4-3-5-11(12)15(23)24-2)13(22)9-25-16-19-8-10(7-17)14(18)20-16/h3-6,8H,9H2,1-2H3,(H2,18,19,20)
InChIKeyQULPZGDJOJAPET-UHFFFAOYSA-N
XLogP1.47
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate (CID 55481330) is methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CSc1ncc(C#N)c(N)n1.
What is the InChIKey of methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate?
The InChIKey is QULPZGDJOJAPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-21(12-6-4-3-5-11(12)15(23)24-2)13(22)9-25-16-19-8-10(7-17)14(18)20-16/h3-6,8H,9H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate?
methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate has a molecular weight of 357.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate is sourced from PubChem (CID 55481330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).