4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C22H24ClFN4S — CID 155375048

About 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 155375048) has the molecular formula C22H24ClFN4S and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 155375048
• Molecular Formula: C22H24ClFN4S
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.14
• IUPAC Name: 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: [H]/N=C(\C=C/C)C1=C2CC(N)CN2C(C(=C)S/C=C\C)=NC1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C22H24ClFN4S/c1-4-6-18(26)20-19-11-15(25)12-28(19)22(13(3)29-9-5-2)27-21(20)14-7-8-16(23)17(24)10-14/h4-10,15,21,26H,3,11-12,25H2,1-2H3/b6-4-,9-5-,26-18+
• InChIKey: QORBOISWVGVERL-CEXFZUMQSA-N
• XLogP: 5.60
• TPSA: 65.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The IUPAC name of 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 155375048) is 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

What is the SMILES notation for 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The canonical SMILES for 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is [H]/N=C(\C=C/C)C1=C2CC(N)CN2C(C(=C)S/C=C\C)=NC1c1ccc(Cl)c(F)c1.

What is the InChIKey of 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The InChIKey is QORBOISWVGVERL-CEXFZUMQSA-N. The full InChI is InChI=1S/C22H24ClFN4S/c1-4-6-18(26)20-19-11-15(25)12-28(19)22(13(3)29-9-5-2)27-21(20)14-7-8-16(23)17(24)10-14/h4-10,15,21,26H,3,11-12,25H2,1-2H3/b6-4-,9-5-,26-18+.

What are the key properties of 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 430.98 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-but-2-enimidoyl]-3-(4-chloro-3-fluorophenyl)-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 155375048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).