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

C16H17N3O3S — CID 684283

IUPACmethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-14(20)19-13-7-5-4-6-12(13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyBZGMFGOFHNZJAZ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.61
Rot. Bonds5

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

methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 684283) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID684283
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-14(20)19-13-7-5-4-6-12(13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyBZGMFGOFHNZJAZ-UHFFFAOYSA-N
XLogP2.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
2-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid
CID 671328
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 3-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoate
CID 734456
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
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 4-[2-(2-methyl-6-phenylpyrimidin-4-ylthio)acetylamino]benzoate
CID 16015096
Ethyl 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2933233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 684283) is methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is BZGMFGOFHNZJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-8-11(2)18-16(17-10)23-9-14(20)19-13-7-5-4-6-12(13)15(21)22-3/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 331.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 684283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).