[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C20H23FN8O3S — CID 126562077

About [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126562077) has the molecular formula C20H23FN8O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

• Compound Name: [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• PubChem CID: 126562077
• Molecular Formula: C20H23FN8O3S
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.16
• IUPAC Name: [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• SMILES: CSN1CC(ON=C2CN(c3ncc(-c4cccc(COC(=O)N=C(N)N)c4F)cn3)C2)C1
• InChI: InChI=1S/C20H23FN8O3S/c1-33-29-9-15(10-29)32-27-14-7-28(8-14)19-24-5-13(6-25-19)16-4-2-3-12(17(16)21)11-31-20(30)26-18(22)23/h2-6,15H,7-11H2,1H3,(H4,22,23,26,30)
• InChIKey: PCVJUZLQQKLZOU-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 144.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The IUPAC name of [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126562077) is [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

What is the SMILES notation for [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The canonical SMILES for [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is CSN1CC(ON=C2CN(c3ncc(-c4cccc(COC(=O)N=C(N)N)c4F)cn3)C2)C1.

What is the InChIKey of [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The InChIKey is PCVJUZLQQKLZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN8O3S/c1-33-29-9-15(10-29)32-27-14-7-28(8-14)19-24-5-13(6-25-19)16-4-2-3-12(17(16)21)11-31-20(30)26-18(22)23/h2-6,15H,7-11H2,1H3,(H4,22,23,26,30).

What are the key properties of [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 474.52 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126562077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).