ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate

C15H14F3N3O3 — CID 59126913

IUPACethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(N)c1OC
InChIInChI=1S/C15H14F3N3O3/c1-3-24-14(22)10-11(23-2)12(19)21-13(20-10)8-4-6-9(7-5-8)15(16,17)18/h4-7H,3H2,1-2H3,(H2,19,20,21)
InChIKeyLFOQDYXQSPYKND-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.93
Rot. Bonds4

About ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate

ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate (PubChem CID 59126913) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
PubChem CID59126913
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Nameethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(N)c1OC
InChIInChI=1S/C15H14F3N3O3/c1-3-24-14(22)10-11(23-2)12(19)21-13(20-10)8-4-6-9(7-5-8)15(16,17)18/h4-7H,3H2,1-2H3,(H2,19,20,21)
InChIKeyLFOQDYXQSPYKND-UHFFFAOYSA-N
XLogP2.93
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate (CID 59126913) is ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(N)c1OC.
What is the InChIKey of ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
The InChIKey is LFOQDYXQSPYKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-3-24-14(22)10-11(23-2)12(19)21-13(20-10)8-4-6-9(7-5-8)15(16,17)18/h4-7H,3H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate has a molecular weight of 341.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 59126913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).