ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate

C23H21ClFN3O3 — CID 143305255

About ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate (PubChem CID 143305255) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate
• PubChem CID: 143305255
• Molecular Formula: C23H21ClFN3O3
• Molecular Weight: 441.89 g/mol
• Exact Mass: 441.13
• IUPAC Name: ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C23H21ClFN3O3/c1-3-30-22(29)10-8-19-15(2)26-14-27-23(19)28-18-7-9-21(20(24)12-18)31-13-16-5-4-6-17(25)11-16/h4-12,14H,3,13H2,1-2H3,(H,26,27,28)/b10-8+
• InChIKey: GUNSMQBJPRGPQO-CSKARUKUSA-N
• XLogP: 5.48
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.89
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate (CID 143305255) is ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.

What is the InChIKey of ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate?

The InChIKey is GUNSMQBJPRGPQO-CSKARUKUSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-3-30-22(29)10-8-19-15(2)26-14-27-23(19)28-18-7-9-21(20(24)12-18)31-13-16-5-4-6-17(25)11-16/h4-12,14H,3,13H2,1-2H3,(H,26,27,28)/b10-8+.

What are the key properties of ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate?

ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 441.89 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 143305255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).