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

C20H26F3N3S — CID 155379946

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

(Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine (PubChem CID 155379946) has the molecular formula C20H26F3N3S and a molecular weight of 397.51 g/mol. Its IUPAC name is (Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine
• PubChem CID: 155379946
• Molecular Formula: C20H26F3N3S
• Molecular Weight: 397.51 g/mol
• Exact Mass: 397.18
• IUPAC Name: (Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine
• SMILES: C=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(F)(CC)CN12
• InChI: InChI=1S/C20H26F3N3S/c1-5-10-27-14(3)19-25-12-15(16(24-4)8-7-9-18(21)22)17-11-20(23,6-2)13-26(17)19/h5,7-8,10,18H,3,6,9,11-13H2,1-2,4H3/b8-7-,10-5-,24-16+
• InChIKey: KFBIKQSNPAMUBE-XYLXAAASSA-N
• XLogP: 5.54
• TPSA: 27.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine (CID 155379946) is (Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine.

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

The canonical SMILES for (Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine is C=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(F)(CC)CN12.

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

The InChIKey is KFBIKQSNPAMUBE-XYLXAAASSA-N. The full InChI is InChI=1S/C20H26F3N3S/c1-5-10-27-14(3)19-25-12-15(16(24-4)8-7-9-18(21)22)17-11-20(23,6-2)13-26(17)19/h5,7-8,10,18H,3,6,9,11-13H2,1-2,4H3/b8-7-,10-5-,24-16+.

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

(Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine has a molecular weight of 397.51 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[6-ethyl-6-fluoro-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-4-yl]-5,5-difluoro-N-methylpent-2-en-1-imine is sourced from PubChem (CID 155379946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).