ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate

C25H20ClF3N6O4 — CID 158037797

IUPACethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1ncn2ccc(-c3ccccc3C(F)(F)F)nc12.CCOC(=O)c1ncn2ccc(Cl)nc12
InChIInChI=1S/C16H12F3N3O2.C9H8ClN3O2/c1-2-24-15(23)13-14-21-12(7-8-22(14)9-20-13)10-5-3-4-6-11(10)16(17,18)19;1-2-15-9(14)7-8-12-6(10)3-4-13(8)5-11-7/h3-9H,2H2,1H3;3-5H,2H2,1H3
InChIKeyFHYZOPZBRZTFFP-UHFFFAOYSA-N
MW560.92 g/mol
LogP5.15
Rot. Bonds5

About ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate

ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate (PubChem CID 158037797) has the molecular formula C25H20ClF3N6O4 and a molecular weight of 560.92 g/mol. Its IUPAC name is ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate
PubChem CID158037797
Molecular FormulaC25H20ClF3N6O4
Molecular Weight560.92 g/mol
Exact Mass560.12
IUPAC Nameethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1ncn2ccc(-c3ccccc3C(F)(F)F)nc12.CCOC(=O)c1ncn2ccc(Cl)nc12
InChIInChI=1S/C16H12F3N3O2.C9H8ClN3O2/c1-2-24-15(23)13-14-21-12(7-8-22(14)9-20-13)10-5-3-4-6-11(10)16(17,18)19;1-2-15-9(14)7-8-12-6(10)3-4-13(8)5-11-7/h3-9H,2H2,1H3;3-5H,2H2,1H3
InChIKeyFHYZOPZBRZTFFP-UHFFFAOYSA-N
XLogP5.15
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
ethyl 3-amino-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 82529177
[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamic acid
CID 123391936
ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 153370153
ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate
CID 159632933
ethyl 8-chloroimidazo[1,5-a]pyridine-1-carboxylate
CID 155920993
ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 138496931
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318
ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127933
ethyl 2-(6-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 172719605
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate (CID 158037797) is ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate is CCOC(=O)c1ncn2ccc(-c3ccccc3C(F)(F)F)nc12.CCOC(=O)c1ncn2ccc(Cl)nc12.
What is the InChIKey of ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate?
The InChIKey is FHYZOPZBRZTFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2.C9H8ClN3O2/c1-2-24-15(23)13-14-21-12(7-8-22(14)9-20-13)10-5-3-4-6-11(10)16(17,18)19;1-2-15-9(14)7-8-12-6(10)3-4-13(8)5-11-7/h3-9H,2H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate?
ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate has a molecular weight of 560.92 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate is sourced from PubChem (CID 158037797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).