(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate

C22H17BrN2O5 — CID 55775131

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate (PubChem CID 55775131) has the molecular formula C22H17BrN2O5 and a molecular weight of 469.29 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate
• PubChem CID: 55775131
• Molecular Formula: C22H17BrN2O5
• Molecular Weight: 469.29 g/mol
• Exact Mass: 468.03
• IUPAC Name: (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate
• SMILES: Cc1ccc2nc(COC(=O)c3ccc(COc4ccc(Br)cc4)o3)cc(=O)n2c1
• InChI: InChI=1S/C22H17BrN2O5/c1-14-2-9-20-24-16(10-21(26)25(20)11-14)12-29-22(27)19-8-7-18(30-19)13-28-17-5-3-15(23)4-6-17/h2-11H,12-13H2,1H3
• InChIKey: DLHUBRXUOAKVEI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.29
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate?

The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate (CID 55775131) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate.

What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate?

The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate is Cc1ccc2nc(COC(=O)c3ccc(COc4ccc(Br)cc4)o3)cc(=O)n2c1.

What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate?

The InChIKey is DLHUBRXUOAKVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5/c1-14-2-9-20-24-16(10-21(26)25(20)11-14)12-29-22(27)19-8-7-18(30-19)13-28-17-5-3-15(23)4-6-17/h2-11H,12-13H2,1H3.

What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate?

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate has a molecular weight of 469.29 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-bromophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 55775131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).