3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

C24H23BrN4O4 — CID 3249790

About 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 3249790) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
• PubChem CID: 3249790
• Molecular Formula: C24H23BrN4O4
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.09
• IUPAC Name: 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
• SMILES: CCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(Br)cc2)nc2c(C)cccn2c1=O
• InChI: InChI=1S/C24H23BrN4O4/c1-3-32-13-5-11-27-22(30)17(15-26)14-20-23(33-19-9-7-18(25)8-10-19)28-21-16(2)6-4-12-29(21)24(20)31/h4,6-10,12,14H,3,5,11,13H2,1-2H3,(H,27,30)
• InChIKey: MVDNQRPVKXEKFQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?

The IUPAC name of 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 3249790) is 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

What is the SMILES notation for 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?

The canonical SMILES for 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)C(C#N)=Cc1c(Oc2ccc(Br)cc2)nc2c(C)cccn2c1=O.

What is the InChIKey of 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?

The InChIKey is MVDNQRPVKXEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4/c1-3-32-13-5-11-27-22(30)17(15-26)14-20-23(33-19-9-7-18(25)8-10-19)28-21-16(2)6-4-12-29(21)24(20)31/h4,6-10,12,14H,3,5,11,13H2,1-2H3,(H,27,30).

What are the key properties of 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?

3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 511.38 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 3249790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).