ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate

C18H17BrFN3O3 — CID 118631116

IUPACethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(=O)c(Br)c(C)n(Cc3ccccc3F)c2n1
InChIInChI=1S/C18H17BrFN3O3/c1-3-26-15(24)8-13-10-23-17(25)16(19)11(2)22(18(23)21-13)9-12-6-4-5-7-14(12)20/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMSMZQKJIGORAPM-UHFFFAOYSA-N
MW422.25 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate

ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate (PubChem CID 118631116) has the molecular formula C18H17BrFN3O3 and a molecular weight of 422.25 g/mol. Its IUPAC name is ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate
PubChem CID118631116
Molecular FormulaC18H17BrFN3O3
Molecular Weight422.25 g/mol
Exact Mass421.04
IUPAC Nameethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(=O)c(Br)c(C)n(Cc3ccccc3F)c2n1
InChIInChI=1S/C18H17BrFN3O3/c1-3-26-15(24)8-13-10-23-17(25)16(19)11(2)22(18(23)21-13)9-12-6-4-5-7-14(12)20/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMSMZQKJIGORAPM-UHFFFAOYSA-N
XLogP2.86
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]-2-methylpropanoate
CID 10873781
ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
CID 133098158
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
ethyl 8-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
CID 102379141
ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 11134548
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 2-(5-bromo-6-fluoro-2-pyridinyl)acetate
CID 133098162
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661263
ethyl 3-[(2-fluorophenyl)methoxy]propanoate
CID 63931594
6-(3-ethoxypropyl)-2-[(2-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164101
ethyl 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2997439
3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18672024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate (CID 118631116) is ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate is CCOC(=O)Cc1cn2c(=O)c(Br)c(C)n(Cc3ccccc3F)c2n1.
What is the InChIKey of ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate?
The InChIKey is MSMZQKJIGORAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O3/c1-3-26-15(24)8-13-10-23-17(25)16(19)11(2)22(18(23)21-13)9-12-6-4-5-7-14(12)20/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate?
ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate has a molecular weight of 422.25 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate is sourced from PubChem (CID 118631116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).