2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

C16H17F3N6O2S — CID 4843068

IUPAC2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C16H17F3N6O2S/c1-25(14(27)8-28-15-23-11(20)6-12(21)24-15)7-13(26)22-10-5-3-2-4-9(10)16(17,18)19/h2-6H,7-8H2,1H3,(H,22,26)(H4,20,21,23,24)
InChIKeyTVZTWQOQTMIWEO-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.85
Rot. Bonds6

About 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4843068) has the molecular formula C16H17F3N6O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4843068
Molecular FormulaC16H17F3N6O2S
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C16H17F3N6O2S/c1-25(14(27)8-28-15-23-11(20)6-12(21)24-15)7-13(26)22-10-5-3-2-4-9(10)16(17,18)19/h2-6H,7-8H2,1H3,(H,22,26)(H4,20,21,23,24)
InChIKeyTVZTWQOQTMIWEO-UHFFFAOYSA-N
XLogP1.85
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4,5,6-Trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2161841
2-(butylthio)-8-(4-fluorobenzyl)-4-(methylamino)pteridine-6,7(5H,8H)-dione
CID 25227361
2-(butylthio)-4-(dimethylamino)-8-(4-fluorobenzyl)pteridine-6,7(5H,8H)-dione
CID 25267260
N-(2-Morpholin-4-yl-ethyl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propionamide
CID 648112
1-[2-[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
CID 649304
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 851325
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 993299
N-(tert-butyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]ace tamide
CID 1146213
N-(2-phenylethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2562985
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 3000091
2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3144676
N-[3-(diethylamino)propyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 3144678

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4843068) is 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is TVZTWQOQTMIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2S/c1-25(14(27)8-28-15-23-11(20)6-12(21)24-15)7-13(26)22-10-5-3-2-4-9(10)16(17,18)19/h2-6H,7-8H2,1H3,(H,22,26)(H4,20,21,23,24).
What are the key properties of 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 414.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 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]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4843068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).