methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate

C15H11F4N3O2 — CID 172801577

IUPACmethyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(N)cc(C=Cc2cccc(F)c2C(F)(F)F)n1
InChIInChI=1S/C15H11F4N3O2/c1-24-14(23)13-21-9(7-11(20)22-13)6-5-8-3-2-4-10(16)12(8)15(17,18)19/h2-7H,1H3,(H2,20,21,22)
InChIKeyQYAKISXZSUUOHM-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.17
Rot. Bonds3

About methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate

methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate (PubChem CID 172801577) has the molecular formula C15H11F4N3O2 and a molecular weight of 341.26 g/mol. Its IUPAC name is methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate
PubChem CID172801577
Molecular FormulaC15H11F4N3O2
Molecular Weight341.26 g/mol
Exact Mass341.08
IUPAC Namemethyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(N)cc(C=Cc2cccc(F)c2C(F)(F)F)n1
InChIInChI=1S/C15H11F4N3O2/c1-24-14(23)13-21-9(7-11(20)22-13)6-5-8-3-2-4-10(16)12(8)15(17,18)19/h2-7H,1H3,(H2,20,21,22)
InChIKeyQYAKISXZSUUOHM-UHFFFAOYSA-N
XLogP3.17
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate (CID 172801577) is methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate is COC(=O)c1nc(N)cc(C=Cc2cccc(F)c2C(F)(F)F)n1.
What is the InChIKey of methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate?
The InChIKey is QYAKISXZSUUOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O2/c1-24-14(23)13-21-9(7-11(20)22-13)6-5-8-3-2-4-10(16)12(8)15(17,18)19/h2-7H,1H3,(H2,20,21,22).
What are the key properties of methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate?
methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate has a molecular weight of 341.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-[2-[3-fluoro-2-(trifluoromethyl)phenyl]ethenyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 172801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).