2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C14H13F3N6O2S — CID 2524473

IUPAC2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C14H13F3N6O2S/c15-6-1-2-7(13(17)12(6)16)21-10(24)4-20-11(25)5-26-14-22-8(18)3-9(19)23-14/h1-3H,4-5H2,(H,20,25)(H,21,24)(H4,18,19,22,23)
InChIKeyWMCZXSSWNOLONU-UHFFFAOYSA-N
MW386.36 g/mol
LogP0.91
Rot. Bonds6

About 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2524473) has the molecular formula C14H13F3N6O2S and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2524473
Molecular FormulaC14H13F3N6O2S
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C14H13F3N6O2S/c15-6-1-2-7(13(17)12(6)16)21-10(24)4-20-11(25)5-26-14-22-8(18)3-9(19)23-14/h1-3H,4-5H2,(H,20,25)(H,21,24)(H4,18,19,22,23)
InChIKeyWMCZXSSWNOLONU-UHFFFAOYSA-N
XLogP0.91
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)propanamide
CID 851324
2-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-phenylacetamide
CID 2225054
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 4968404
N-phenyl-2-pyrimidin-2-ylsulfanylacetamide
CID 723211
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1147475
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4843068
N-(4-fluorophenyl)-2-[methyl-(2-pyrimidin-2-ylsulfanylacetyl)amino]acetamide
CID 8112365
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 9493889
N-(2,6-difluorophenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-ethylamino]acetamide
CID 24819676
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2708740
2-(4,6-dimethylpyrimidin-2-ylthio)-N-(2-fluorophenyl)acetamide
CID 742076
2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 788521

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 2524473) is 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is Nc1cc(N)nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is WMCZXSSWNOLONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O2S/c15-6-1-2-7(13(17)12(6)16)21-10(24)4-20-11(25)5-26-14-22-8(18)3-9(19)23-14/h1-3H,4-5H2,(H,20,25)(H,21,24)(H4,18,19,22,23).
What are the key properties of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 386.36 g/mol, XLogP of 0.91, 6 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]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2524473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).