methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C14H15N5O3S — CID 2168982

IUPACmethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C14H15N5O3S/c1-22-13(21)8-4-2-3-5-9(8)17-12(20)7-23-14-18-10(15)6-11(16)19-14/h2-6H,7H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyMAOXUGRAIRXBQM-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.16
Rot. Bonds5

About methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2168982) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID2168982
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Namemethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C14H15N5O3S/c1-22-13(21)8-4-2-3-5-9(8)17-12(20)7-23-14-18-10(15)6-11(16)19-14/h2-6H,7H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyMAOXUGRAIRXBQM-UHFFFAOYSA-N
XLogP1.16
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 2168982) is methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is MAOXUGRAIRXBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-22-13(21)8-4-2-3-5-9(8)17-12(20)7-23-14-18-10(15)6-11(16)19-14/h2-6H,7H2,1H3,(H,17,20)(H4,15,16,18,19).
What are the key properties of methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 333.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2168982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).