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

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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).