methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate

C17H15F3N6O3S — CID 11988240

IUPACmethyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)nn(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1N
InChIInChI=1S/C17H15F3N6O3S/c1-28-16(27)13-14(21)26(25-15(13)30-2)12-7-11(22-8-23-12)24-9-3-5-10(6-4-9)29-17(18,19)20/h3-8H,21H2,1-2H3,(H,22,23,24)
InChIKeyMGLUDXHZMQGVGU-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.40
Rot. Bonds6

About methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate

methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 11988240) has the molecular formula C17H15F3N6O3S and a molecular weight of 440.41 g/mol. Its IUPAC name is methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID11988240
Molecular FormulaC17H15F3N6O3S
Molecular Weight440.41 g/mol
Exact Mass440.09
IUPAC Namemethyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)nn(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1N
InChIInChI=1S/C17H15F3N6O3S/c1-28-16(27)13-14(21)26(25-15(13)30-2)12-7-11(22-8-23-12)24-9-3-5-10(6-4-9)29-17(18,19)20/h3-8H,21H2,1-2H3,(H,22,23,24)
InChIKeyMGLUDXHZMQGVGU-UHFFFAOYSA-N
XLogP3.40
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate (CID 11988240) is methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate is COC(=O)c1c(SC)nn(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1N.
What is the InChIKey of methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is MGLUDXHZMQGVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3S/c1-28-16(27)13-14(21)26(25-15(13)30-2)12-7-11(22-8-23-12)24-9-3-5-10(6-4-9)29-17(18,19)20/h3-8H,21H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate?
methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-methylsulfanyl-1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 11988240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).