2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane

C17H21F3N6OS — CID 143041871

IUPAC2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
SMILESCC.[H]/N=C/c1c(NCC(=O)Nc2cccc(C(F)(F)F)c2)nc(N)nc1SC
InChIInChI=1S/C15H15F3N6OS.C2H6/c1-26-13-10(6-19)12(23-14(20)24-13)21-7-11(25)22-9-4-2-3-8(5-9)15(16,17)18;1-2/h2-6,19H,7H2,1H3,(H,22,25)(H3,20,21,23,24);1-2H3/b19-6+;
InChIKeyMFIGNPRSWMQORB-HKPLGMKZSA-N
MW414.46 g/mol
LogP3.87
Rot. Bonds6

About 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane

2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane (PubChem CID 143041871) has the molecular formula C17H21F3N6OS and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane.

Molecular Properties

Compound Name2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
PubChem CID143041871
Molecular FormulaC17H21F3N6OS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane
SMILESCC.[H]/N=C/c1c(NCC(=O)Nc2cccc(C(F)(F)F)c2)nc(N)nc1SC
InChIInChI=1S/C15H15F3N6OS.C2H6/c1-26-13-10(6-19)12(23-14(20)24-13)21-7-11(25)22-9-4-2-3-8(5-9)15(16,17)18;1-2/h2-6,19H,7H2,1H3,(H,22,25)(H3,20,21,23,24);1-2H3/b19-6+;
InChIKeyMFIGNPRSWMQORB-HKPLGMKZSA-N
XLogP3.87
TPSA116.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 11486117
2-[(5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 58964591
3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833567
N-(3,4-difluorophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7409925
N-(3-methylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7409922
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
2-[(2-amino-5-formyl-6-methylpyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]acetamide
CID 89021618
2-[(5-methyl-1,2-oxazol-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 109009780
N-(3,4-dichlorophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7922707
2-[2-amino-6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-[2-amino-5-formyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;3-methylpentane
CID 143041864
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane?
The IUPAC name of 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane (CID 143041871) is 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane.
What is the SMILES notation for 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane?
The canonical SMILES for 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane is CC.[H]/N=C/c1c(NCC(=O)Nc2cccc(C(F)(F)F)c2)nc(N)nc1SC.
What is the InChIKey of 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane?
The InChIKey is MFIGNPRSWMQORB-HKPLGMKZSA-N. The full InChI is InChI=1S/C15H15F3N6OS.C2H6/c1-26-13-10(6-19)12(23-14(20)24-13)21-7-11(25)22-9-4-2-3-8(5-9)15(16,17)18;1-2/h2-6,19H,7H2,1H3,(H,22,25)(H3,20,21,23,24);1-2H3/b19-6+;.
What are the key properties of 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane?
2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane has a molecular weight of 414.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-methanimidoyl-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide;ethane is sourced from PubChem (CID 143041871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).