4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C22H31FN2S — CID 155735985

About 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155735985) has the molecular formula C22H31FN2S and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
• PubChem CID: 155735985
• Molecular Formula: C22H31FN2S
• Molecular Weight: 374.57 g/mol
• Exact Mass: 374.22
• IUPAC Name: 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
• SMILES: C=C(/C=C\CC(C)F)C1=C2CC(C)CN2C(/C(=C\CC)S/C=C\C)=NC1
• InChI: InChI=1S/C22H31FN2S/c1-6-9-21(26-12-7-2)22-24-14-19(17(4)10-8-11-18(5)23)20-13-16(3)15-25(20)22/h7-10,12,16,18H,4,6,11,13-15H2,1-3,5H3/b10-8-,12-7-,21-9+
• InChIKey: NJNDHVMORPOTFN-GVRNCZBMSA-N
• XLogP: 6.42
• TPSA: 15.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

The IUPAC name of 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155735985) is 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

What is the SMILES notation for 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

The canonical SMILES for 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C=C(/C=C\CC(C)F)C1=C2CC(C)CN2C(/C(=C\CC)S/C=C\C)=NC1.

What is the InChIKey of 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

The InChIKey is NJNDHVMORPOTFN-GVRNCZBMSA-N. The full InChI is InChI=1S/C22H31FN2S/c1-6-9-21(26-12-7-2)22-24-14-19(17(4)10-8-11-18(5)23)20-13-16(3)15-25(20)22/h7-10,12,16,18H,4,6,11,13-15H2,1-3,5H3/b10-8-,12-7-,21-9+.

What are the key properties of 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?

4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 374.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-6-methyl-1-[(E)-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155735985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).