(Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine

C20H25F2N3S — CID 155379945

About (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine

(Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (PubChem CID 155379945) has the molecular formula C20H25F2N3S and a molecular weight of 377.50 g/mol. Its IUPAC name is (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
• PubChem CID: 155379945
• Molecular Formula: C20H25F2N3S
• Molecular Weight: 377.50 g/mol
• Exact Mass: 377.17
• IUPAC Name: (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
• SMILES: [H]/N=C(\C=C/CC(C)F)C1=C2CC(F)(C=C)CN2C(C(=C)S/C=C\C)=NC1
• InChI: InChI=1S/C20H25F2N3S/c1-5-10-26-15(4)19-24-12-16(17(23)9-7-8-14(3)21)18-11-20(22,6-2)13-25(18)19/h5-7,9-10,14,23H,2,4,8,11-13H2,1,3H3/b9-7-,10-5-,23-17+
• InChIKey: GJNBGXSJOASWJL-CXQMWZKESA-N
• XLogP: 5.36
• TPSA: 39.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?

The IUPAC name of (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (CID 155379945) is (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine.

What is the SMILES notation for (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?

The canonical SMILES for (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is [H]/N=C(\C=C/CC(C)F)C1=C2CC(F)(C=C)CN2C(C(=C)S/C=C\C)=NC1.

What is the InChIKey of (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?

The InChIKey is GJNBGXSJOASWJL-CXQMWZKESA-N. The full InChI is InChI=1S/C20H25F2N3S/c1-5-10-26-15(4)19-24-12-16(17(23)9-7-8-14(3)21)18-11-20(22,6-2)13-25(18)19/h5-7,9-10,14,23H,2,4,8,11-13H2,1,3H3/b9-7-,10-5-,23-17+.

What are the key properties of (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?

(Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine has a molecular weight of 377.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[6-ethenyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is sourced from PubChem (CID 155379945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).