ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate

C18H23FN4O2 — CID 157029932

About ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate

ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate (PubChem CID 157029932) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate
• PubChem CID: 157029932
• Molecular Formula: C18H23FN4O2
• Molecular Weight: 346.41 g/mol
• Exact Mass: 346.18
• IUPAC Name: ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate
• SMILES: C=C/C(F)=C\C(=N/C)c1nc2c(c(N(C)CC(=O)OCC)n1)CCC2
• InChI: InChI=1S/C18H23FN4O2/c1-5-12(19)10-15(20-3)17-21-14-9-7-8-13(14)18(22-17)23(4)11-16(24)25-6-2/h5,10H,1,6-9,11H2,2-4H3/b12-10+,20-15+
• InChIKey: JRVARHRYSCUJRS-AEBQRUBISA-N
• XLogP: 2.42
• TPSA: 67.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.41
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?

The IUPAC name of ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate (CID 157029932) is ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?

The canonical SMILES for ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate is C=C/C(F)=C\C(=N/C)c1nc2c(c(N(C)CC(=O)OCC)n1)CCC2.

What is the InChIKey of ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?

The InChIKey is JRVARHRYSCUJRS-AEBQRUBISA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-5-12(19)10-15(20-3)17-21-14-9-7-8-13(14)18(22-17)23(4)11-16(24)25-6-2/h5,10H,1,6-9,11H2,2-4H3/b12-10+,20-15+.

What are the key properties of ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate?

ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate has a molecular weight of 346.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 157029932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).