2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C27H28N4O4 — CID 4729305

About 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 4729305) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
• PubChem CID: 4729305
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
• SMILES: Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NCC2CCCO2)c1
• InChI: InChI=1S/C27H28N4O4/c1-17(2)21-10-9-18(3)13-23(21)35-26-22(27(33)31-11-5-4-8-24(31)30-26)14-19(15-28)25(32)29-16-20-7-6-12-34-20/h4-5,8-11,13-14,17,20H,6-7,12,16H2,1-3H3,(H,29,32)
• InChIKey: IDCOLYWKVOFLLK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	4.12
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 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 4729305) is 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NCC2CCCO2)c1.

What is the InChIKey of 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?

The InChIKey is IDCOLYWKVOFLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(2)21-10-9-18(3)13-23(21)35-26-22(27(33)31-11-5-4-8-24(31)30-26)14-19(15-28)25(32)29-16-20-7-6-12-34-20/h4-5,8-11,13-14,17,20H,6-7,12,16H2,1-3H3,(H,29,32).

What are the key properties of 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?

2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 472.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 4729305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).