methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate

C15H14F3N3O4S — CID 18755510

IUPACmethyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1CSc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H14F3N3O4S/c1-23-11-6-12(24-2)21-14(20-11)26-7-9-8(13(22)25-3)4-5-10(19-9)15(16,17)18/h4-6H,7H2,1-3H3
InChIKeyRRDWESHHEGPFGM-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 18755510) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID18755510
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1CSc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H14F3N3O4S/c1-23-11-6-12(24-2)21-14(20-11)26-7-9-8(13(22)25-3)4-5-10(19-9)15(16,17)18/h4-6H,7H2,1-3H3
InChIKeyRRDWESHHEGPFGM-UHFFFAOYSA-N
XLogP2.99
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 18755510) is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1CSc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is RRDWESHHEGPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-23-11-6-12(24-2)21-14(20-11)26-7-9-8(13(22)25-3)4-5-10(19-9)15(16,17)18/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 18755510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).