7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C18H21F3N6O3 — CID 118745451

About 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745451) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118745451
• Molecular Formula: C18H21F3N6O3
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.16
• IUPAC Name: 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1CN1CCC2(CC(=O)N(c3cncnc3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20N6O.C2HF3O2/c1-20-5-3-19-14(20)9-21-4-2-16(10-21)6-15(23)22(11-16)13-7-17-12-18-8-13;3-2(4,5)1(6)7/h3,5,7-8,12H,2,4,6,9-11H2,1H3;(H,6,7)
• InChIKey: BEDFQNLTRKYCTJ-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.40
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118745451) is 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC(=O)N(c3cncnc3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is BEDFQNLTRKYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c1-20-5-3-19-14(20)9-21-4-2-16(10-21)6-15(23)22(11-16)13-7-17-12-18-8-13;3-2(4,5)1(6)7/h3,5,7-8,12H,2,4,6,9-11H2,1H3;(H,6,7).

What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).