6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one

C18H20F3N7O — CID 176613627

About 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one

6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one (PubChem CID 176613627) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one
• PubChem CID: 176613627
• Molecular Formula: C18H20F3N7O
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.17
• IUPAC Name: 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one
• SMILES: [H]/N=C/c1c(N)nc(N2CCC3(CN(c4ccnc(C(F)(F)F)c4)C3)C2)n(C)c1=O
• InChI: InChI=1S/C18H20F3N7O/c1-26-15(29)12(7-22)14(23)25-16(26)27-5-3-17(8-27)9-28(10-17)11-2-4-24-13(6-11)18(19,20)21/h2,4,6-7,22H,3,5,8-10,23H2,1H3/b22-7+
• InChIKey: PNLLEZNYYIFOAK-QPJQQBGISA-N
• XLogP: 1.49
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one?

The IUPAC name of 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one (CID 176613627) is 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one.

What is the SMILES notation for 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one?

The canonical SMILES for 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one is [H]/N=C/c1c(N)nc(N2CCC3(CN(c4ccnc(C(F)(F)F)c4)C3)C2)n(C)c1=O.

What is the InChIKey of 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one?

The InChIKey is PNLLEZNYYIFOAK-QPJQQBGISA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-26-15(29)12(7-22)14(23)25-16(26)27-5-3-17(8-27)9-28(10-17)11-2-4-24-13(6-11)18(19,20)21/h2,4,6-7,22H,3,5,8-10,23H2,1H3/b22-7+.

What are the key properties of 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one?

6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one has a molecular weight of 407.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one is sourced from PubChem (CID 176613627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).