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

C25H16Cl2N4O4 — CID 18838336

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

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 18838336) has the molecular formula C25H16Cl2N4O4 and a molecular weight of 507.33 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 18838336
• Molecular Formula: C25H16Cl2N4O4
• Molecular Weight: 507.33 g/mol
• Exact Mass: 506.05
• IUPAC Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: COc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1
• InChI: InChI=1S/C25H16Cl2N4O4/c1-34-16-8-10-17(11-9-16)35-24-18(25(33)31-12-3-2-7-21(31)30-24)13-15(14-28)23(32)29-20-6-4-5-19(26)22(20)27/h2-13H,1H3,(H,29,32)/b15-13-
• InChIKey: VVBBBWSLNSCPKL-SQFISAMPSA-N
• XLogP: 5.35
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	5.35
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 (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 18838336) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is COc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1.

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

The InChIKey is VVBBBWSLNSCPKL-SQFISAMPSA-N. The full InChI is InChI=1S/C25H16Cl2N4O4/c1-34-16-8-10-17(11-9-16)35-24-18(25(33)31-12-3-2-7-21(31)30-24)13-15(14-28)23(32)29-20-6-4-5-19(26)22(20)27/h2-13H,1H3,(H,29,32)/b15-13-.

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

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 507.33 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 18838336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).