ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate

C20H18BrFN2O2 — CID 166805188

IUPACethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC(c3cccc(Br)c3F)=CCN2C(C2CC2)=C1
InChIInChI=1S/C20H18BrFN2O2/c1-2-26-20(25)16-11-17(12-6-7-12)24-9-8-13(10-18(24)23-16)14-4-3-5-15(21)19(14)22/h3-5,8,10-12H,2,6-7,9H2,1H3
InChIKeyXCEGCUNXWZQORO-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.44
Rot. Bonds4

About ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate

ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 166805188) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID166805188
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Nameethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC(c3cccc(Br)c3F)=CCN2C(C2CC2)=C1
InChIInChI=1S/C20H18BrFN2O2/c1-2-26-20(25)16-11-17(12-6-7-12)24-9-8-13(10-18(24)23-16)14-4-3-5-15(21)19(14)22/h3-5,8,10-12H,2,6-7,9H2,1H3
InChIKeyXCEGCUNXWZQORO-UHFFFAOYSA-N
XLogP4.44
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate (CID 166805188) is ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate is CCOC(=O)C1=NC2=CC(c3cccc(Br)c3F)=CCN2C(C2CC2)=C1.
What is the InChIKey of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is XCEGCUNXWZQORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c1-2-26-20(25)16-11-17(12-6-7-12)24-9-8-13(10-18(24)23-16)14-4-3-5-15(21)19(14)22/h3-5,8,10-12H,2,6-7,9H2,1H3.
What are the key properties of ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate?
ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 417.28 g/mol, XLogP of 4.44, 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-cyclopropyl-6H-pyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 166805188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).