1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea

C23H32FN9O3 — CID 118591803

About 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea

1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea (PubChem CID 118591803) has the molecular formula C23H32FN9O3 and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
• PubChem CID: 118591803
• Molecular Formula: C23H32FN9O3
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.26
• IUPAC Name: 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea
• SMILES: NC(N)=NCCCN1CC2(CCN(c3cnc(NC(=O)Nc4ccccc4OCF)[nH]c3=O)CC2)C1
• InChI: InChI=1S/C23H32FN9O3/c24-15-36-18-5-2-1-4-16(18)29-22(35)31-21-28-12-17(19(34)30-21)33-10-6-23(7-11-33)13-32(14-23)9-3-8-27-20(25)26/h1-2,4-5,12H,3,6-11,13-15H2,(H4,25,26,27)(H3,28,29,30,31,34,35)
• InChIKey: IVAIDBNEGHLQSK-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 166.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea (CID 118591803) is 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea is NC(N)=NCCCN1CC2(CCN(c3cnc(NC(=O)Nc4ccccc4OCF)[nH]c3=O)CC2)C1.

What is the InChIKey of 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?

The InChIKey is IVAIDBNEGHLQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN9O3/c24-15-36-18-5-2-1-4-16(18)29-22(35)31-21-28-12-17(19(34)30-21)33-10-6-23(7-11-33)13-32(14-23)9-3-8-27-20(25)26/h1-2,4-5,12H,3,6-11,13-15H2,(H4,25,26,27)(H3,28,29,30,31,34,35).

What are the key properties of 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea?

1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea has a molecular weight of 501.57 g/mol, XLogP of 1.29, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[3-(diaminomethylideneamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(fluoromethoxy)phenyl]urea is sourced from PubChem (CID 118591803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).