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

C26H17Cl3N4O3 — CID 18838546

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

(Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 18838546) has the molecular formula C26H17Cl3N4O3 and a molecular weight of 539.81 g/mol. Its IUPAC name is (Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• PubChem CID: 18838546
• Molecular Formula: C26H17Cl3N4O3
• Molecular Weight: 539.81 g/mol
• Exact Mass: 538.04
• IUPAC Name: (Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
• SMILES: Cc1cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)ccc1Cl
• InChI: InChI=1S/C26H17Cl3N4O3/c1-14-5-4-10-33-23(14)32-25(36-17-8-9-19(27)15(2)11-17)18(26(33)35)12-16(13-30)24(34)31-21-7-3-6-20(28)22(21)29/h3-12H,1-2H3,(H,31,34)/b16-12-
• InChIKey: DUPZPAFDUGJIPH-VBKFSLOCSA-N
• XLogP: 6.61
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.81
LogP ≤ 5	6.61
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)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 18838546) is (Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is Cc1cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)ccc1Cl.

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

The InChIKey is DUPZPAFDUGJIPH-VBKFSLOCSA-N. The full InChI is InChI=1S/C26H17Cl3N4O3/c1-14-5-4-10-33-23(14)32-25(36-17-8-9-19(27)15(2)11-17)18(26(33)35)12-16(13-30)24(34)31-21-7-3-6-20(28)22(21)29/h3-12H,1-2H3,(H,31,34)/b16-12-.

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

(Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 539.81 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 18838546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).