(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C26H19BrN4O3 — CID 18838589

About (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 18838589) has the molecular formula C26H19BrN4O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 18838589
• Molecular Formula: C26H19BrN4O3
• Molecular Weight: 515.37 g/mol
• Exact Mass: 514.06
• IUPAC Name: (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(Br)c2)c1C
• InChI: InChI=1S/C26H19BrN4O3/c1-16-7-5-10-22(17(16)2)34-25-21(26(33)31-12-4-3-11-23(31)30-25)13-18(15-28)24(32)29-20-9-6-8-19(27)14-20/h3-14H,1-2H3,(H,29,32)/b18-13-
• InChIKey: XHPJJDDTBCWXIH-AQTBWJFISA-N
• XLogP: 5.41
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 18838589) is (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(Br)c2)c1C.

What is the InChIKey of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The InChIKey is XHPJJDDTBCWXIH-AQTBWJFISA-N. The full InChI is InChI=1S/C26H19BrN4O3/c1-16-7-5-10-22(17(16)2)34-25-21(26(33)31-12-4-3-11-23(31)30-25)13-18(15-28)24(32)29-20-9-6-8-19(27)14-20/h3-14H,1-2H3,(H,29,32)/b18-13-.

What are the key properties of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 515.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 18838589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).