(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C27H19F3N4O4 — CID 18838626

About (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 18838626) has the molecular formula C27H19F3N4O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 18838626
• Molecular Formula: C27H19F3N4O4
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.14
• IUPAC Name: (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H19F3N4O4/c1-16-7-6-12-34-23(16)33-25(38-22-11-4-3-10-21(22)37-2)20(26(34)36)13-17(15-31)24(35)32-19-9-5-8-18(14-19)27(28,29)30/h3-14H,1-2H3,(H,32,35)/b17-13-
• InChIKey: LOEANONHGYQQJW-LGMDPLHJSA-N
• XLogP: 5.37
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	5.37
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-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 18838626) is (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is LOEANONHGYQQJW-LGMDPLHJSA-N. The full InChI is InChI=1S/C27H19F3N4O4/c1-16-7-6-12-34-23(16)33-25(38-22-11-4-3-10-21(22)37-2)20(26(34)36)13-17(15-31)24(35)32-19-9-5-8-18(14-19)27(28,29)30/h3-14H,1-2H3,(H,32,35)/b17-13-.

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

(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 520.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18838626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).