methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid

C13H10F3N3O4 — CID 67218574

IUPACmethyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(-c2cccnc2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H9N3O2.C2HF3O2/c1-16-11(15)10-5-9(13-7-14-10)8-3-2-4-12-6-8;3-2(4,5)1(6)7/h2-7H,1H3;(H,6,7)
InChIKeyGRKHQMXPTYMBSY-UHFFFAOYSA-N
MW329.23 g/mol
LogP1.96
Rot. Bonds2

About methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid

methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67218574) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID67218574
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Namemethyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(-c2cccnc2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H9N3O2.C2HF3O2/c1-16-11(15)10-5-9(13-7-14-10)8-3-2-4-12-6-8;3-2(4,5)1(6)7/h2-7H,1H3;(H,6,7)
InChIKeyGRKHQMXPTYMBSY-UHFFFAOYSA-N
XLogP1.96
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 67218574) is methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc(-c2cccnc2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GRKHQMXPTYMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2.C2HF3O2/c1-16-11(15)10-5-9(13-7-14-10)8-3-2-4-12-6-8;3-2(4,5)1(6)7/h2-7H,1H3;(H,6,7).
What are the key properties of methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid?
methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 329.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67218574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).