(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

C22H16ClFN4O2 — CID 126074245

About (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 126074245) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
• PubChem CID: 126074245
• Molecular Formula: C22H16ClFN4O2
• Molecular Weight: 422.85 g/mol
• Exact Mass: 422.09
• IUPAC Name: (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
• SMILES: Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cccc(Oc3nc(Cl)ncc3F)c2)c1
• InChI: InChI=1S/C22H16ClFN4O2/c1-13-6-7-14(2)19(8-13)27-20(29)16(11-25)9-15-4-3-5-17(10-15)30-21-18(24)12-26-22(23)28-21/h3-10,12H,1-2H3,(H,27,29)/b16-9+
• InChIKey: ZXVYAUJLCPECAS-CXUHLZMHSA-N
• XLogP: 5.22
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.85
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (CID 126074245) is (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cccc(Oc3nc(Cl)ncc3F)c2)c1.

What is the InChIKey of (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

The InChIKey is ZXVYAUJLCPECAS-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c1-13-6-7-14(2)19(8-13)27-20(29)16(11-25)9-15-4-3-5-17(10-15)30-21-18(24)12-26-22(23)28-21/h3-10,12H,1-2H3,(H,27,29)/b16-9+.

What are the key properties of (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 422.85 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126074245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).