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

C22H18N4O3 — CID 3775699

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

2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 3775699) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
• PubChem CID: 3775699
• Molecular Formula: C22H18N4O3
• Molecular Weight: 386.41 g/mol
• Exact Mass: 386.14
• IUPAC Name: 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
• SMILES: C=CCNC(=O)C(C#N)=Cc1c(Oc2ccccc2C)nc2ccccn2c1=O
• InChI: InChI=1S/C22H18N4O3/c1-3-11-24-20(27)16(14-23)13-17-21(29-18-9-5-4-8-15(18)2)25-19-10-6-7-12-26(19)22(17)28/h3-10,12-13H,1,11H2,2H3,(H,24,27)
• InChIKey: AVWIWVHWBBJACV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.41
LogP ≤ 5	3.00
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide (CID 3775699) is 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1c(Oc2ccccc2C)nc2ccccn2c1=O.

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

The InChIKey is AVWIWVHWBBJACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-3-11-24-20(27)16(14-23)13-17-21(29-18-9-5-4-8-15(18)2)25-19-10-6-7-12-26(19)22(17)28/h3-10,12-13H,1,11H2,2H3,(H,24,27).

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

2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 386.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 3775699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).