(Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine

C24H38FN3S — CID 155735987

About (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine

(Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine (PubChem CID 155735987) has the molecular formula C24H38FN3S and a molecular weight of 419.65 g/mol. Its IUPAC name is (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine
• PubChem CID: 155735987
• Molecular Formula: C24H38FN3S
• Molecular Weight: 419.65 g/mol
• Exact Mass: 419.28
• IUPAC Name: (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine
• SMILES: C/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(CC)CN12)C(C)CC
• InChI: InChI=1S/C24H38FN3S/c1-7-13-29-23(17(4)8-2)24-27-15-20(21(26-6)12-10-11-18(5)25)22-14-19(9-3)16-28(22)24/h7,10,12-13,17-19,23H,8-9,11,14-16H2,1-6H3/b12-10-,13-7-,26-21+
• InChIKey: KBXICOIPKLVBOK-PYXGOMHBSA-N
• XLogP: 6.44
• TPSA: 27.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine?

The IUPAC name of (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine (CID 155735987) is (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine.

What is the SMILES notation for (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine?

The canonical SMILES for (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine is C/C=C\SC(C1=NCC(C(/C=C\CC(C)F)=N/C)=C2CC(CC)CN12)C(C)CC.

What is the InChIKey of (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine?

The InChIKey is KBXICOIPKLVBOK-PYXGOMHBSA-N. The full InChI is InChI=1S/C24H38FN3S/c1-7-13-29-23(17(4)8-2)24-27-15-20(21(26-6)12-10-11-18(5)25)22-14-19(9-3)16-28(22)24/h7,10,12-13,17-19,23H,8-9,11,14-16H2,1-6H3/b12-10-,13-7-,26-21+.

What are the key properties of (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine?

(Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine has a molecular weight of 419.65 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[6-ethyl-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluoro-N-methylhex-2-en-1-imine is sourced from PubChem (CID 155735987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).