ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate

C11H14F3N3O2 — CID 136710004

IUPACethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2nc(C(F)(F)F)cn2C1C
InChIInChI=1S/C11H14F3N3O2/c1-3-19-9(18)7-4-15-10-16-8(11(12,13)14)5-17(10)6(7)2/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyJMESPAJAKVKSCG-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.07
Rot. Bonds2

About ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate

ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 136710004) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate
PubChem CID136710004
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nameethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2nc(C(F)(F)F)cn2C1C
InChIInChI=1S/C11H14F3N3O2/c1-3-19-9(18)7-4-15-10-16-8(11(12,13)14)5-17(10)6(7)2/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyJMESPAJAKVKSCG-UHFFFAOYSA-N
XLogP2.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate (CID 136710004) is ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CNc2nc(C(F)(F)F)cn2C1C.
What is the InChIKey of ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is JMESPAJAKVKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-3-19-9(18)7-4-15-10-16-8(11(12,13)14)5-17(10)6(7)2/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136710004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).