(Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C30H28N4O3 — CID 18838258

About (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 18838258) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 18838258
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C\c2c(Oc3ccc(C(C)(C)C)cc3)nc3ccccn3c2=O)cc1C
• InChI: InChI=1S/C30H28N4O3/c1-19-9-12-23(16-20(19)2)32-27(35)21(18-31)17-25-28(33-26-8-6-7-15-34(26)29(25)36)37-24-13-10-22(11-14-24)30(3,4)5/h6-17H,1-5H3,(H,32,35)/b21-17-
• InChIKey: RIXWXZYQAKYKSH-FXBPSFAMSA-N
• XLogP: 5.95
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.95
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 (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 18838258) is (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2c(Oc3ccc(C(C)(C)C)cc3)nc3ccccn3c2=O)cc1C.

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

The InChIKey is RIXWXZYQAKYKSH-FXBPSFAMSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-19-9-12-23(16-20(19)2)32-27(35)21(18-31)17-25-28(33-26-8-6-7-15-34(26)29(25)36)37-24-13-10-22(11-14-24)30(3,4)5/h6-17H,1-5H3,(H,32,35)/b21-17-.

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

(Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 492.58 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 18838258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).