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

C13H11F3N4O2 — CID 67076553

IUPACethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N)nc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C13H11F3N4O2/c1-2-22-12(21)9-5-10(17)20-11(19-9)8-4-3-7(6-18-8)13(14,15)16/h3-6H,2H2,1H3,(H2,17,19,20)
InChIKeyJPQMZLXDVKKXQH-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.32
Rot. Bonds3

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

ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate (PubChem CID 67076553) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate
PubChem CID67076553
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Nameethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N)nc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C13H11F3N4O2/c1-2-22-12(21)9-5-10(17)20-11(19-9)8-4-3-7(6-18-8)13(14,15)16/h3-6H,2H2,1H3,(H2,17,19,20)
InChIKeyJPQMZLXDVKKXQH-UHFFFAOYSA-N
XLogP2.32
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate (CID 67076553) is ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate is CCOC(=O)c1cc(N)nc(-c2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate?
The InChIKey is JPQMZLXDVKKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-2-22-12(21)9-5-10(17)20-11(19-9)8-4-3-7(6-18-8)13(14,15)16/h3-6H,2H2,1H3,(H2,17,19,20).
What are the key properties of ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate?
ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 67076553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).