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

C15H17N5O3S — CID 2708742

IUPACethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C15H17N5O3S/c1-2-23-14(22)9-5-3-4-6-10(9)18-13(21)8-24-15-19-11(16)7-12(17)20-15/h3-7H,2,8H2,1H3,(H,18,21)(H4,16,17,19,20)
InChIKeyQUQHMYINPZYFHM-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.55
Rot. Bonds6

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

ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2708742) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID2708742
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Nameethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C15H17N5O3S/c1-2-23-14(22)9-5-3-4-6-10(9)18-13(21)8-24-15-19-11(16)7-12(17)20-15/h3-7H,2,8H2,1H3,(H,18,21)(H4,16,17,19,20)
InChIKeyQUQHMYINPZYFHM-UHFFFAOYSA-N
XLogP1.55
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 684283
Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913
3-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 650951
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
Methyl 2-({[(4,6-dimethyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 971446
Methyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 1087818
Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
Butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 3375175
Ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 4148376
Ethyl 4-(2-((4-(benzylamino)quinazolin-2-yl)thio)acetamido)benzoate
CID 6616406
Methyl 2-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 901165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 2708742) is ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is QUQHMYINPZYFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-2-23-14(22)9-5-3-4-6-10(9)18-13(21)8-24-15-19-11(16)7-12(17)20-15/h3-7H,2,8H2,1H3,(H,18,21)(H4,16,17,19,20).
What are the key properties of ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 347.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2708742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).