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

C13H14N6O2S — CID 2224520

IUPAC2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C13H14N6O2S/c14-9-5-10(15)19-13(18-9)22-6-11(20)17-8-4-2-1-3-7(8)12(16)21/h1-5H,6H2,(H2,16,21)(H,17,20)(H4,14,15,18,19)
InChIKeyQEJVEGOHVJSCJJ-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.47
Rot. Bonds5

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

2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 2224520) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID2224520
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C13H14N6O2S/c14-9-5-10(15)19-13(18-9)22-6-11(20)17-8-4-2-1-3-7(8)12(16)21/h1-5H,6H2,(H2,16,21)(H,17,20)(H4,14,15,18,19)
InChIKeyQEJVEGOHVJSCJJ-UHFFFAOYSA-N
XLogP0.47
TPSA150.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-bromophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1143775
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 4805262
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
N-(3-amino-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61296037
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 40663166
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 40663485
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-pyridin-1-ium-2-ylacetamide
CID 4746027
N-(2-amino-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61297344
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 3627095
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
CID 4070363
N-cyclopropyl-2-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 16610863

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide (CID 2224520) is 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is QEJVEGOHVJSCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c14-9-5-10(15)19-13(18-9)22-6-11(20)17-8-4-2-1-3-7(8)12(16)21/h1-5H,6H2,(H2,16,21)(H,17,20)(H4,14,15,18,19).
What are the key properties of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide?
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 318.36 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 2224520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).