1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine

C21H30FN3S — CID 155735859

About 1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine

1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine (PubChem CID 155735859) has the molecular formula C21H30FN3S and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine
• PubChem CID: 155735859
• Molecular Formula: C21H30FN3S
• Molecular Weight: 375.56 g/mol
• Exact Mass: 375.21
• IUPAC Name: 1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine
• SMILES: C=C(/C=C\CC(C)F)C1=C2CC(CNC)CN2C(C(=C)S/C=C\C)=NC1
• InChI: InChI=1S/C21H30FN3S/c1-6-10-26-17(4)21-24-13-19(15(2)8-7-9-16(3)22)20-11-18(12-23-5)14-25(20)21/h6-8,10,16,18,23H,2,4,9,11-14H2,1,3,5H3/b8-7-,10-6-
• InChIKey: MYKHTRVQGDMBSG-OYIUBJQVSA-N
• XLogP: 4.83
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine (CID 155735859) is 1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine.

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

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

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

The InChIKey is MYKHTRVQGDMBSG-OYIUBJQVSA-N. The full InChI is InChI=1S/C21H30FN3S/c1-6-10-26-17(4)21-24-13-19(15(2)8-7-9-16(3)22)20-11-18(12-23-5)14-25(20)21/h6-8,10,16,18,23H,2,4,9,11-14H2,1,3,5H3/b8-7-,10-6-.

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

1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine has a molecular weight of 375.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylmethanamine is sourced from PubChem (CID 155735859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).