(2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane

C28H38ClF2N3O4 — CID 142947526

About (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane

(2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane (PubChem CID 142947526) has the molecular formula C28H38ClF2N3O4 and a molecular weight of 554.08 g/mol. Its IUPAC name is (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane.

Molecular Properties

• Compound Name: (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane
• PubChem CID: 142947526
• Molecular Formula: C28H38ClF2N3O4
• Molecular Weight: 554.08 g/mol
• Exact Mass: 553.25
• IUPAC Name: (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane
• SMILES: C/C=C(\C=C/C=C/n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O)C(=O)NC.C1CCOC1.CC.CC
• InChI: InChI=1S/C20H18ClF2N3O3.C4H8O.2C2H6/c1-3-13(18(27)24-2)6-4-5-9-26-12-25-19(17(21)20(26)28)29-11-14-7-8-15(22)10-16(14)23;1-2-4-5-3-1;2*1-2/h3-10,12H,11H2,1-2H3,(H,24,27);1-4H2;2*1-2H3/b6-4-,9-5+,13-3+
• InChIKey: ZNBTYHURFGAIAK-MOTKWFCGSA-N
• XLogP: 6.32
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.08
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane?

The IUPAC name of (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane (CID 142947526) is (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane.

What is the SMILES notation for (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane?

The canonical SMILES for (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane is C/C=C(\C=C/C=C/n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O)C(=O)NC.C1CCOC1.CC.CC.

What is the InChIKey of (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane?

The InChIKey is ZNBTYHURFGAIAK-MOTKWFCGSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3.C4H8O.2C2H6/c1-3-13(18(27)24-2)6-4-5-9-26-12-25-19(17(21)20(26)28)29-11-14-7-8-15(22)10-16(14)23;1-2-4-5-3-1;2*1-2/h3-10,12H,11H2,1-2H3,(H,24,27);1-4H2;2*1-2H3/b6-4-,9-5+,13-3+;;;.

What are the key properties of (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane?

(2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane has a molecular weight of 554.08 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,3Z,5E)-6-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-2-ethylidene-N-methylhexa-3,5-dienamide;ethane;oxolane is sourced from PubChem (CID 142947526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).