ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate

C23H18F2N4O5 — CID 15521573

IUPACethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc([N+](=O)[O-])cc3)c(C)n2c1=O
InChIInChI=1S/C23H18F2N4O5/c1-3-34-22(31)17-12-27(11-16-18(24)5-4-6-19(16)25)23-26-20(13(2)28(23)21(17)30)14-7-9-15(10-8-14)29(32)33/h4-10,12H,3,11H2,1-2H3
InChIKeyJNMDHCJYHHBFLX-UHFFFAOYSA-N
MW468.42 g/mol
LogP3.88
Rot. Bonds6

About ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate

ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 15521573) has the molecular formula C23H18F2N4O5 and a molecular weight of 468.42 g/mol. Its IUPAC name is ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
PubChem CID15521573
Molecular FormulaC23H18F2N4O5
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Nameethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc([N+](=O)[O-])cc3)c(C)n2c1=O
InChIInChI=1S/C23H18F2N4O5/c1-3-34-22(31)17-12-27(11-16-18(24)5-4-6-19(16)25)23-26-20(13(2)28(23)21(17)30)14-7-9-15(10-8-14)29(32)33/h4-10,12H,3,11H2,1-2H3
InChIKeyJNMDHCJYHHBFLX-UHFFFAOYSA-N
XLogP3.88
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate (CID 15521573) is ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc([N+](=O)[O-])cc3)c(C)n2c1=O.
What is the InChIKey of ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is JNMDHCJYHHBFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O5/c1-3-34-22(31)17-12-27(11-16-18(24)5-4-6-19(16)25)23-26-20(13(2)28(23)21(17)30)14-7-9-15(10-8-14)29(32)33/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate?
ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2,6-difluorophenyl)methyl]-3-methyl-2-(4-nitrophenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 15521573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).