4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane

C31H34F6IN7O3S2 — CID 157460101

IUPAC4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane
SMILESC.CCSc1ncc(C(=O)N(C)OC)c(N)n1.CCSc1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.FC(F)(F)c1ccccc1I
InChIInChI=1S/C14H12F3N3OS.C9H14N4O2S.C7H4F3I.CH4/c1-2-22-13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-4-16-9-11-5-6(7(10)12-9)8(14)13(2)15-3;8-7(9,10)5-3-1-2-4-6(5)11;/h3-7H,2H2,1H3,(H2,18,19,20);5H,4H2,1-3H3,(H2,10,11,12);1-4H;1H4
InChIKeyBTUXTCUMNNPUQJ-UHFFFAOYSA-N
MW857.68 g/mol
LogP8.17
Rot. Bonds8

About 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane

4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane (PubChem CID 157460101) has the molecular formula C31H34F6IN7O3S2 and a molecular weight of 857.68 g/mol. Its IUPAC name is 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane.

Molecular Properties

Compound Name4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane
PubChem CID157460101
Molecular FormulaC31H34F6IN7O3S2
Molecular Weight857.68 g/mol
Exact Mass857.11
IUPAC Name4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane
SMILESC.CCSc1ncc(C(=O)N(C)OC)c(N)n1.CCSc1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.FC(F)(F)c1ccccc1I
InChIInChI=1S/C14H12F3N3OS.C9H14N4O2S.C7H4F3I.CH4/c1-2-22-13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-4-16-9-11-5-6(7(10)12-9)8(14)13(2)15-3;8-7(9,10)5-3-1-2-4-6(5)11;/h3-7H,2H2,1H3,(H2,18,19,20);5H,4H2,1-3H3,(H2,10,11,12);1-4H;1H4
InChIKeyBTUXTCUMNNPUQJ-UHFFFAOYSA-N
XLogP8.17
TPSA150.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.68
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane?
The IUPAC name of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane (CID 157460101) is 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane.
What is the SMILES notation for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane?
The canonical SMILES for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane is C.CCSc1ncc(C(=O)N(C)OC)c(N)n1.CCSc1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.FC(F)(F)c1ccccc1I.
What is the InChIKey of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane?
The InChIKey is BTUXTCUMNNPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS.C9H14N4O2S.C7H4F3I.CH4/c1-2-22-13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-4-16-9-11-5-6(7(10)12-9)8(14)13(2)15-3;8-7(9,10)5-3-1-2-4-6(5)11;/h3-7H,2H2,1H3,(H2,18,19,20);5H,4H2,1-3H3,(H2,10,11,12);1-4H;1H4.
What are the key properties of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane?
4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane has a molecular weight of 857.68 g/mol, XLogP of 8.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;1-iodo-2-(trifluoromethyl)benzene;methane is sourced from PubChem (CID 157460101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).