ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate

C29H24N4O6 — CID 18838628

About ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate (PubChem CID 18838628) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate
• PubChem CID: 18838628
• Molecular Formula: C29H24N4O6
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.17
• IUPAC Name: ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2c(Oc3ccccc3OC)nc3c(C)cccn3c2=O)cc1
• InChI: InChI=1S/C29H24N4O6/c1-4-38-29(36)19-11-13-21(14-12-19)31-26(34)20(17-30)16-22-27(39-24-10-6-5-9-23(24)37-3)32-25-18(2)8-7-15-33(25)28(22)35/h5-16H,4H2,1-3H3,(H,31,34)/b20-16-
• InChIKey: NDTCULPPPJIWSK-SILNSSARSA-N
• XLogP: 4.53
• TPSA: 132.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate (CID 18838628) is ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2c(Oc3ccccc3OC)nc3c(C)cccn3c2=O)cc1.

What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate?

The InChIKey is NDTCULPPPJIWSK-SILNSSARSA-N. The full InChI is InChI=1S/C29H24N4O6/c1-4-38-29(36)19-11-13-21(14-12-19)31-26(34)20(17-30)16-22-27(39-24-10-6-5-9-23(24)37-3)32-25-18(2)8-7-15-33(25)28(22)35/h5-16H,4H2,1-3H3,(H,31,34)/b20-16-.

What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate?

ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 524.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 18838628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).