4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C21H33FN4S — CID 155379777

About 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 155379777) has the molecular formula C21H33FN4S and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 155379777
• Molecular Formula: C21H33FN4S
• Molecular Weight: 392.59 g/mol
• Exact Mass: 392.24
• IUPAC Name: 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: [H]/N=C(\C=C/CC(C)F)C1=C2CC(N)CN2C(C(S/C=C\C)C(C)CC)=NC1
• InChI: InChI=1S/C21H33FN4S/c1-5-10-27-20(14(3)6-2)21-25-12-17(18(24)9-7-8-15(4)22)19-11-16(23)13-26(19)21/h5,7,9-10,14-16,20,24H,6,8,11-13,23H2,1-4H3/b9-7-,10-5-,24-18+
• InChIKey: DSJUBJAKFWDUMP-ZTXJCPBBSA-N
• XLogP: 4.69
• TPSA: 65.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.59
LogP ≤ 5	4.69
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)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The IUPAC name of 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 155379777) is 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

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

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

What is the InChIKey of 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The InChIKey is DSJUBJAKFWDUMP-ZTXJCPBBSA-N. The full InChI is InChI=1S/C21H33FN4S/c1-5-10-27-20(14(3)6-2)21-25-12-17(18(24)9-7-8-15(4)22)19-11-16(23)13-26(19)21/h5,7,9-10,14-16,20,24H,6,8,11-13,23H2,1-4H3/b9-7-,10-5-,24-18+.

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

4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 392.59 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 155379777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).