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

C16H19FN4O2 — CID 157032140

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

2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid (PubChem CID 157032140) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid
• PubChem CID: 157032140
• Molecular Formula: C16H19FN4O2
• Molecular Weight: 318.35 g/mol
• Exact Mass: 318.15
• IUPAC Name: 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid
• SMILES: C=C/C(F)=C\C(=N/C)c1nc2c(c(N(C)CC(=O)O)n1)CCC2
• InChI: InChI=1S/C16H19FN4O2/c1-4-10(17)8-13(18-2)15-19-12-7-5-6-11(12)16(20-15)21(3)9-14(22)23/h4,8H,1,5-7,9H2,2-3H3,(H,22,23)/b10-8+,18-13+
• InChIKey: LEOWCCDUXUQTPA-ZCQNHDJMSA-N
• XLogP: 1.94
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.35
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid (CID 157032140) is 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid.

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

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

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

The InChIKey is LEOWCCDUXUQTPA-ZCQNHDJMSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-4-10(17)8-13(18-2)15-19-12-7-5-6-11(12)16(20-15)21(3)9-14(22)23/h4,8H,1,5-7,9H2,2-3H3,(H,22,23)/b10-8+,18-13+.

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

2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid has a molecular weight of 318.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 157032140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).