(Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

C25H17BrN4O3 — CID 18838277

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

(Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 18838277) has the molecular formula C25H17BrN4O3 and a molecular weight of 501.34 g/mol. Its IUPAC name is (Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• PubChem CID: 18838277
• Molecular Formula: C25H17BrN4O3
• Molecular Weight: 501.34 g/mol
• Exact Mass: 500.05
• IUPAC Name: (Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• SMILES: Cc1ccccc1NC(=O)/C(C#N)=C\c1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O
• InChI: InChI=1S/C25H17BrN4O3/c1-16-6-2-3-7-21(16)28-23(31)17(15-27)14-20-24(33-19-11-9-18(26)10-12-19)29-22-8-4-5-13-30(22)25(20)32/h2-14H,1H3,(H,28,31)/b17-14-
• InChIKey: QODBWWQCFQRWRC-VKAVYKQESA-N
• XLogP: 5.10
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	5.10
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-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 18838277) is (Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\c1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O.

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

The InChIKey is QODBWWQCFQRWRC-VKAVYKQESA-N. The full InChI is InChI=1S/C25H17BrN4O3/c1-16-6-2-3-7-21(16)28-23(31)17(15-27)14-20-24(33-19-11-9-18(26)10-12-19)29-22-8-4-5-13-30(22)25(20)32/h2-14H,1H3,(H,28,31)/b17-14-.

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

(Z)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 501.34 g/mol, XLogP of 5.10, 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-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18838277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).