(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C21H22FN7O7 — CID 134584850

About (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 134584850) has the molecular formula C21H22FN7O7 and a molecular weight of 503.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• PubChem CID: 134584850
• Molecular Formula: C21H22FN7O7
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.16
• IUPAC Name: (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• SMILES: CON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C17H18FN7O3.C4H4O4/c1-27-24-12-7-25(8-12)16-21-5-11(6-22-16)13-4-2-3-10(14(13)18)9-28-17(26)23-15(19)20;5-3(6)1-2-4(7)8/h2-6H,7-9H2,1H3,(H4,19,20,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: QXXJWGKDGBELJN-BTJKTKAUSA-N
• XLogP: 0.73
• TPSA: 215.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The IUPAC name of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 134584850) is (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

What is the SMILES notation for (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The canonical SMILES for (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is CON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The InChIKey is QXXJWGKDGBELJN-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H18FN7O3.C4H4O4/c1-27-24-12-7-25(8-12)16-21-5-11(6-22-16)13-4-2-3-10(14(13)18)9-28-17(26)23-15(19)20;5-3(6)1-2-4(7)8/h2-6H,7-9H2,1H3,(H4,19,20,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 503.45 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 134584850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).