methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate

C15H14F3N3O2S — CID 163243391

IUPACmethyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2nc(C)c(C(F)(F)F)c(C)n2)c1
InChIInChI=1S/C15H14F3N3O2S/c1-8-12(15(16,17)18)9(2)20-14(19-8)21-24-11-6-4-5-10(7-11)13(22)23-3/h4-7H,1-3H3,(H,19,20,21)
InChIKeyKAADPRIVYOODRW-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.02
Rot. Bonds4

About methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate

methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate (PubChem CID 163243391) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate
PubChem CID163243391
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Namemethyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2nc(C)c(C(F)(F)F)c(C)n2)c1
InChIInChI=1S/C15H14F3N3O2S/c1-8-12(15(16,17)18)9(2)20-14(19-8)21-24-11-6-4-5-10(7-11)13(22)23-3/h4-7H,1-3H3,(H,19,20,21)
InChIKeyKAADPRIVYOODRW-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate?
The IUPAC name of methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate (CID 163243391) is methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate.
What is the SMILES notation for methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate?
The canonical SMILES for methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate is COC(=O)c1cccc(SNc2nc(C)c(C(F)(F)F)c(C)n2)c1.
What is the InChIKey of methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate?
The InChIKey is KAADPRIVYOODRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-8-12(15(16,17)18)9(2)20-14(19-8)21-24-11-6-4-5-10(7-11)13(22)23-3/h4-7H,1-3H3,(H,19,20,21).
What are the key properties of methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate?
methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate has a molecular weight of 357.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]sulfanylbenzoate is sourced from PubChem (CID 163243391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).