methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

C51H53BF12N12O9S4 — CID 159307765

IUPACmethane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESC.C.COc1ncccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1.COc1ncccc1-c1cc(C(F)(F)F)nc(S(C)=O)n1.COc1ncccc1-c1cc(C(F)(F)F)nc(SC)n1.COc1ncccc1B(O)O.CSc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O3S.C12H10F3N3O2S.C12H10F3N3OS.C7H7F3N2S.C6H8BNO3.2CH4/c1-21-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)22(2,19)20;1-20-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)21(2)19;1-19-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)20-2;1-4-3-5(7(8,9)10)12-6(11-4)13-2;1-11-6-5(7(9)10)3-2-4-8-6;;/h3-6H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H,1-2H3;2-4,9-10H,1H3;2*1H4
InChIKeyLCDDVQVJRGKJAJ-UHFFFAOYSA-N
MW1345.12 g/mol
LogP10.13
Rot. Bonds12

About methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (PubChem CID 159307765) has the molecular formula C51H53BF12N12O9S4 and a molecular weight of 1345.12 g/mol. Its IUPAC name is methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Namemethane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
PubChem CID159307765
Molecular FormulaC51H53BF12N12O9S4
Molecular Weight1345.12 g/mol
Exact Mass1344.28
IUPAC Namemethane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESC.C.COc1ncccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1.COc1ncccc1-c1cc(C(F)(F)F)nc(S(C)=O)n1.COc1ncccc1-c1cc(C(F)(F)F)nc(SC)n1.COc1ncccc1B(O)O.CSc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O3S.C12H10F3N3O2S.C12H10F3N3OS.C7H7F3N2S.C6H8BNO3.2CH4/c1-21-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)22(2,19)20;1-20-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)21(2)19;1-19-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)20-2;1-4-3-5(7(8,9)10)12-6(11-4)13-2;1-11-6-5(7(9)10)3-2-4-8-6;;/h3-6H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H,1-2H3;2-4,9-10H,1H3;2*1H4
InChIKeyLCDDVQVJRGKJAJ-UHFFFAOYSA-N
XLogP10.13
TPSA283.27 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.12
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (CID 159307765) is methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is C.C.COc1ncccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1.COc1ncccc1-c1cc(C(F)(F)F)nc(S(C)=O)n1.COc1ncccc1-c1cc(C(F)(F)F)nc(SC)n1.COc1ncccc1B(O)O.CSc1nc(C)cc(C(F)(F)F)n1.
What is the InChIKey of methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is LCDDVQVJRGKJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S.C12H10F3N3O2S.C12H10F3N3OS.C7H7F3N2S.C6H8BNO3.2CH4/c1-21-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)22(2,19)20;1-20-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)21(2)19;1-19-10-7(4-3-5-16-10)8-6-9(12(13,14)15)18-11(17-8)20-2;1-4-3-5(7(8,9)10)12-6(11-4)13-2;1-11-6-5(7(9)10)3-2-4-8-6;;/h3-6H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H,1-2H3;2-4,9-10H,1H3;2*1H4.
What are the key properties of methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 1345.12 g/mol, XLogP of 10.13, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2-methoxy-3-pyridinyl)boronic acid;4-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfinyl-6-(trifluoromethyl)pyrimidine;4-(2-methoxy-3-pyridinyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;4-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159307765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).