methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate

C17H11F3N4O2 — CID 58774785

IUPACmethyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-c2cc(-c3ccccc3C(F)(F)F)ncn2)n1
InChIInChI=1S/C17H11F3N4O2/c1-26-16(25)15-21-7-6-12(24-15)14-8-13(22-9-23-14)10-4-2-3-5-11(10)17(18,19)20/h2-9H,1H3
InChIKeyVVGAHCAJMMJCAG-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.41
Rot. Bonds3

About methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate

methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate (PubChem CID 58774785) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate
PubChem CID58774785
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Namemethyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-c2cc(-c3ccccc3C(F)(F)F)ncn2)n1
InChIInChI=1S/C17H11F3N4O2/c1-26-16(25)15-21-7-6-12(24-15)14-8-13(22-9-23-14)10-4-2-3-5-11(10)17(18,19)20/h2-9H,1H3
InChIKeyVVGAHCAJMMJCAG-UHFFFAOYSA-N
XLogP3.41
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate (CID 58774785) is methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate is COC(=O)c1nccc(-c2cc(-c3ccccc3C(F)(F)F)ncn2)n1.
What is the InChIKey of methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate?
The InChIKey is VVGAHCAJMMJCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c1-26-16(25)15-21-7-6-12(24-15)14-8-13(22-9-23-14)10-4-2-3-5-11(10)17(18,19)20/h2-9H,1H3.
What are the key properties of methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate?
methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate has a molecular weight of 360.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 58774785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).