ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate

C23H24F2N4O3 — CID 45229893

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2c(C)nc3ncccn23)C1
InChIInChI=1S/C23H24F2N4O3/c1-3-32-21(31)23(13-16-6-7-17(24)12-18(16)25)8-4-10-28(14-23)20(30)19-15(2)27-22-26-9-5-11-29(19)22/h5-7,9,11-12H,3-4,8,10,13-14H2,1-2H3
InChIKeyBYVWTRAEJXQCDM-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.34
Rot. Bonds5

About ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 45229893) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
PubChem CID45229893
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2c(C)nc3ncccn23)C1
InChIInChI=1S/C23H24F2N4O3/c1-3-32-21(31)23(13-16-6-7-17(24)12-18(16)25)8-4-10-28(14-23)20(30)19-15(2)27-22-26-9-5-11-29(19)22/h5-7,9,11-12H,3-4,8,10,13-14H2,1-2H3
InChIKeyBYVWTRAEJXQCDM-UHFFFAOYSA-N
XLogP3.34
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate (CID 45229893) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2c(C)nc3ncccn23)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is BYVWTRAEJXQCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-3-32-21(31)23(13-16-6-7-17(24)12-18(16)25)8-4-10-28(14-23)20(30)19-15(2)27-22-26-9-5-11-29(19)22/h5-7,9,11-12H,3-4,8,10,13-14H2,1-2H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45229893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).