1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C21H28F3N9O3 — CID 66581428

About 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 66581428) has the molecular formula C21H28F3N9O3 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 66581428
• Molecular Formula: C21H28F3N9O3
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.23
• IUPAC Name: 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: NC(N)=NCCCN1CCCN(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1
• InChI: InChI=1S/C21H28F3N9O3/c22-21(23,24)36-16-6-2-1-5-14(16)29-20(35)31-19-28-13-15(17(34)30-19)33-10-4-9-32(11-12-33)8-3-7-27-18(25)26/h1-2,5-6,13H,3-4,7-12H2,(H4,25,26,27)(H3,28,29,30,31,34,35)
• InChIKey: VWVHABMVVGHHEX-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 166.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	1.49
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-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 66581428) is 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is NC(N)=NCCCN1CCCN(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1.

What is the InChIKey of 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is VWVHABMVVGHHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N9O3/c22-21(23,24)36-16-6-2-1-5-14(16)29-20(35)31-19-28-13-15(17(34)30-19)33-10-4-9-32(11-12-33)8-3-7-27-18(25)26/h1-2,5-6,13H,3-4,7-12H2,(H4,25,26,27)(H3,28,29,30,31,34,35).

What are the key properties of 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 511.51 g/mol, XLogP of 1.49, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[3-(diaminomethylideneamino)propyl]-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 66581428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).