methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C21H16F3N3O3S — CID 1140816

IUPACmethyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H16F3N3O3S/c1-30-19(29)14-9-5-6-10-15(14)25-18(28)12-31-20-26-16(13-7-3-2-4-8-13)11-17(27-20)21(22,23)24/h2-11H,12H2,1H3,(H,25,28)
InChIKeyTYXGMHHKTSJPAN-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.68
Rot. Bonds6

About methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1140816) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID1140816
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Namemethyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H16F3N3O3S/c1-30-19(29)14-9-5-6-10-15(14)25-18(28)12-31-20-26-16(13-7-3-2-4-8-13)11-17(27-20)21(22,23)24/h2-11H,12H2,1H3,(H,25,28)
InChIKeyTYXGMHHKTSJPAN-UHFFFAOYSA-N
XLogP4.68
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 2708742
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
Ethyl 4-[2-(2-methyl-6-phenylpyrimidin-4-ylthio)acetylamino]benzoate
CID 16015096
Methyl 2-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 901165
Methyl 3-{[({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate
CID 1136477
Methyl 2-{[({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate
CID 1136480
N-(4-acetylphenyl)-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146077
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 1140816) is methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is TYXGMHHKTSJPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-30-19(29)14-9-5-6-10-15(14)25-18(28)12-31-20-26-16(13-7-3-2-4-8-13)11-17(27-20)21(22,23)24/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 447.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1140816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).