ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate

C16H13ClF3N3O3 — CID 70223916

IUPACethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate
SMILESCCOC(=O)c1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)ccc1Cl
InChIInChI=1S/C16H13ClF3N3O3/c1-2-26-14(25)10-7-9(3-4-11(10)17)23-13(24)8-12(16(18,19)20)22-6-5-21-15(22)23/h3-4,7-8H,2,5-6H2,1H3
InChIKeyCIUCRRNJBHZNOB-UHFFFAOYSA-N
MW387.75 g/mol
LogP2.98
Rot. Bonds3

About ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate

ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate (PubChem CID 70223916) has the molecular formula C16H13ClF3N3O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate
PubChem CID70223916
Molecular FormulaC16H13ClF3N3O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Nameethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate
SMILESCCOC(=O)c1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)ccc1Cl
InChIInChI=1S/C16H13ClF3N3O3/c1-2-26-14(25)10-7-9(3-4-11(10)17)23-13(24)8-12(16(18,19)20)22-6-5-21-15(22)23/h3-4,7-8H,2,5-6H2,1H3
InChIKeyCIUCRRNJBHZNOB-UHFFFAOYSA-N
XLogP2.98
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate with MolForge

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Related Compounds

8-(4-chlorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 59940596
[2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium
CID 162547773
methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 54249062
ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
CID 118904901
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
ethyl 1-(3,4-dichlorophenyl)-7-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 11810355
4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid
CID 18381517
ethyl 5-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 40589462
ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane
CID 161351817
ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055145
(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
CID 13285937
ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 141218117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate (CID 70223916) is ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate is CCOC(=O)c1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate?
The InChIKey is CIUCRRNJBHZNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3/c1-2-26-14(25)10-7-9(3-4-11(10)17)23-13(24)8-12(16(18,19)20)22-6-5-21-15(22)23/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate?
ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate has a molecular weight of 387.75 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate is sourced from PubChem (CID 70223916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).