N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide

C24H34F2N4O2S — CID 155379776

About N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide

N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide (PubChem CID 155379776) has the molecular formula C24H34F2N4O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide
• PubChem CID: 155379776
• Molecular Formula: C24H34F2N4O2S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide
• SMILES: [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCOCCC)CN2C(C(=C)S/C=C\C)=NC1
• InChI: InChI=1S/C24H34F2N4O2S/c1-4-11-32-12-7-10-23(31)29-18-14-21-19(20(27)8-6-9-22(25)26)15-28-24(30(21)16-18)17(3)33-13-5-2/h5-6,8,13,18,22,27H,3-4,7,9-12,14-16H2,1-2H3,(H,29,31)/b8-6-,13-5-,27-20+
• InChIKey: CXBIHPKQGBRNHM-JYZCFCMUSA-N
• XLogP: 5.06
• TPSA: 77.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide?

The IUPAC name of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide (CID 155379776) is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide.

What is the SMILES notation for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide?

The canonical SMILES for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCOCCC)CN2C(C(=C)S/C=C\C)=NC1.

What is the InChIKey of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide?

The InChIKey is CXBIHPKQGBRNHM-JYZCFCMUSA-N. The full InChI is InChI=1S/C24H34F2N4O2S/c1-4-11-32-12-7-10-23(31)29-18-14-21-19(20(27)8-6-9-22(25)26)15-28-24(30(21)16-18)17(3)33-13-5-2/h5-6,8,13,18,22,27H,3-4,7,9-12,14-16H2,1-2H3,(H,29,31)/b8-6-,13-5-,27-20+.

What are the key properties of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide?

N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide has a molecular weight of 480.63 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-propoxybutanamide is sourced from PubChem (CID 155379776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).