ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C15H17N5O3S — CID 650951

IUPACethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
InChIInChI=1S/C15H17N5O3S/c1-2-23-14(22)9-4-3-5-10(6-9)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)
InChIKeyFPWGGTZNLQQSQH-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.55
Rot. Bonds6

About ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 650951) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID650951
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Nameethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1
InChIInChI=1S/C15H17N5O3S/c1-2-23-14(22)9-4-3-5-10(6-9)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)
InChIKeyFPWGGTZNLQQSQH-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
Ethyl 3-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoate
CID 734456
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
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
2-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 2708742
Butyl 4-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 3375175
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
Ethyl 4-[2-(2-methyl-6-phenylpyrimidin-4-ylthio)acetylamino]benzoate
CID 16015096
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 44532427

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 650951) is ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1.
What is the InChIKey of ethyl 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is FPWGGTZNLQQSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-2-23-14(22)9-4-3-5-10(6-9)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 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
ethyl 3-[[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 3-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 650951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).