(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

C25H16Cl2N4O3 — CID 18838238

About (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide (PubChem CID 18838238) has the molecular formula C25H16Cl2N4O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
• PubChem CID: 18838238
• Molecular Formula: C25H16Cl2N4O3
• Molecular Weight: 491.33 g/mol
• Exact Mass: 490.06
• IUPAC Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
• SMILES: Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3Cl)c(Oc3ccccc3)nc12
• InChI: InChI=1S/C25H16Cl2N4O3/c1-15-7-6-12-31-22(15)30-24(34-17-8-3-2-4-9-17)18(25(31)33)13-16(14-28)23(32)29-20-11-5-10-19(26)21(20)27/h2-13H,1H3,(H,29,32)/b16-13-
• InChIKey: TULLUFZTUFOFFY-SSZFMOIBSA-N
• XLogP: 5.65
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.33
LogP ≤ 5	5.65
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)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide (CID 18838238) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3Cl)c(Oc3ccccc3)nc12.

What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?

The InChIKey is TULLUFZTUFOFFY-SSZFMOIBSA-N. The full InChI is InChI=1S/C25H16Cl2N4O3/c1-15-7-6-12-31-22(15)30-24(34-17-8-3-2-4-9-17)18(25(31)33)13-16(14-28)23(32)29-20-11-5-10-19(26)21(20)27/h2-13H,1H3,(H,29,32)/b16-13-.

What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide has a molecular weight of 491.33 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is sourced from PubChem (CID 18838238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).