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

C21H18N4O3 — CID 4014017

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

2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 4014017) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 4014017
• Molecular Formula: C21H18N4O3
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.14
• IUPAC Name: 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: CNC(=O)C(C#N)=Cc1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O
• InChI: InChI=1S/C21H18N4O3/c1-13-6-8-16(9-7-13)28-20-17(11-15(12-22)19(26)23-3)21(27)25-10-4-5-14(2)18(25)24-20/h4-11H,1-3H3,(H,23,26)
• InChIKey: XLBQXXNYLPNVBT-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	2.76
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 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 4014017) is 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CNC(=O)C(C#N)=Cc1c(Oc2ccc(C)cc2)nc2c(C)cccn2c1=O.

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

The InChIKey is XLBQXXNYLPNVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13-6-8-16(9-7-13)28-20-17(11-15(12-22)19(26)23-3)21(27)25-10-4-5-14(2)18(25)24-20/h4-11H,1-3H3,(H,23,26).

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

2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 374.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-methyl-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 4014017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).