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

C24H21BrN4O4 — CID 3703881

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

3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 3703881) has the molecular formula C24H21BrN4O4 and a molecular weight of 509.36 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
• PubChem CID: 3703881
• Molecular Formula: C24H21BrN4O4
• Molecular Weight: 509.36 g/mol
• Exact Mass: 508.07
• IUPAC Name: 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
• SMILES: Cc1cccn2c(=O)c(C=C(C#N)C(=O)NCC3CCCO3)c(Oc3ccc(Br)cc3)nc12
• InChI: InChI=1S/C24H21BrN4O4/c1-15-4-2-10-29-21(15)28-23(33-18-8-6-17(25)7-9-18)20(24(29)31)12-16(13-26)22(30)27-14-19-5-3-11-32-19/h2,4,6-10,12,19H,3,5,11,14H2,1H3,(H,27,30)
• InChIKey: GZNFPQRHXGLPIV-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.36
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(oxolan-2-ylmethyl)prop-2-enamide?

The IUPAC name of 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 3703881) is 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for 3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1cccn2c(=O)c(C=C(C#N)C(=O)NCC3CCCO3)c(Oc3ccc(Br)cc3)nc12.

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

The InChIKey is GZNFPQRHXGLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O4/c1-15-4-2-10-29-21(15)28-23(33-18-8-6-17(25)7-9-18)20(24(29)31)12-16(13-26)22(30)27-14-19-5-3-11-32-19/h2,4,6-10,12,19H,3,5,11,14H2,1H3,(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-(oxolan-2-ylmethyl)prop-2-enamide?

3-[2-(4-bromophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 509.36 g/mol, XLogP of 3.76, 6 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-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3703881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).