ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate

C21H18BrFN2O2 — CID 163989693

IUPACethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC(c3cccc(Br)c3F)=C=CN2C(C2CCC2)=C1
InChIInChI=1S/C21H18BrFN2O2/c1-2-27-21(26)17-12-18(13-5-3-6-13)25-10-9-14(11-19(25)24-17)15-7-4-8-16(22)20(15)23/h4,7-8,10-13H,2-3,5-6H2,1H3
InChIKeyTZNBRGSQUGCGKD-UHFFFAOYSA-N
MW429.29 g/mol
LogP4.94
Rot. Bonds4

About ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate

ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 163989693) has the molecular formula C21H18BrFN2O2 and a molecular weight of 429.29 g/mol. Its IUPAC name is ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID163989693
Molecular FormulaC21H18BrFN2O2
Molecular Weight429.29 g/mol
Exact Mass428.05
IUPAC Nameethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC(c3cccc(Br)c3F)=C=CN2C(C2CCC2)=C1
InChIInChI=1S/C21H18BrFN2O2/c1-2-27-21(26)17-12-18(13-5-3-6-13)25-10-9-14(11-19(25)24-17)15-7-4-8-16(22)20(15)23/h4,7-8,10-13H,2-3,5-6H2,1H3
InChIKeyTZNBRGSQUGCGKD-UHFFFAOYSA-N
XLogP4.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178448
ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate
CID 166805188
(2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid
CID 166805193
Ethyl 9-(4-bromo-2-fluorophenyl)-8-methyl-4-(2-methylprop-1-enyl)-6,7-dihydropyrimido[1,2-a]azepine-2-carboxylate
CID 166805199
methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178434
ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178433
ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178447

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate (CID 163989693) is ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate is CCOC(=O)C1=NC2=CC(c3cccc(Br)c3F)=C=CN2C(C2CCC2)=C1.
What is the InChIKey of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is TZNBRGSQUGCGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O2/c1-2-27-21(26)17-12-18(13-5-3-6-13)25-10-9-14(11-19(25)24-17)15-7-4-8-16(22)20(15)23/h4,7-8,10-13H,2-3,5-6H2,1H3.
What are the key properties of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate?
ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 429.29 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 163989693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).