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

C19H25FN4OS — CID 155379987

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

N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide (PubChem CID 155379987) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide
• PubChem CID: 155379987
• Molecular Formula: C19H25FN4OS
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.17
• IUPAC Name: N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide
• SMILES: [H]/N=C(\C=C/CC(C)F)C1=C2CC(NC=O)CN2C(C(=C)S/C=C\C)=NC1
• InChI: InChI=1S/C19H25FN4OS/c1-4-8-26-14(3)19-22-10-16(17(21)7-5-6-13(2)20)18-9-15(23-12-25)11-24(18)19/h4-5,7-8,12-13,15,21H,3,6,9-11H2,1-2H3,(H,23,25)/b7-5-,8-4-,21-17+
• InChIKey: PKXRZZDRVHSGBG-ZWMNVUEQSA-N
• XLogP: 3.58
• TPSA: 68.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide (CID 155379987) is N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide.

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

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

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

The InChIKey is PKXRZZDRVHSGBG-ZWMNVUEQSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-4-8-26-14(3)19-22-10-16(17(21)7-5-6-13(2)20)18-9-15(23-12-25)11-24(18)19/h4-5,7-8,12-13,15,21H,3,6,9-11H2,1-2H3,(H,23,25)/b7-5-,8-4-,21-17+.

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

N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide has a molecular weight of 376.50 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]formamide is sourced from PubChem (CID 155379987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).