3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine

C52H54F2IN21O4 — CID 158019698

About 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine

3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine (PubChem CID 158019698) has the molecular formula C52H54F2IN21O4 and a molecular weight of 1202.05 g/mol. Its IUPAC name is 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine
• PubChem CID: 158019698
• Molecular Formula: C52H54F2IN21O4
• Molecular Weight: 1202.05 g/mol
• Exact Mass: 1201.37
• IUPAC Name: 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine
• SMILES: C.C.C.COC(=O)c1ccc(CN(c2ccncn2)c2cnccn2)c(F)c1.Ic1cnccn1.Nc1ccncn1.O=C(NO)c1ccc(CN(c2ccncn2)c2cnccn2)c(F)c1.c1cc(Nc2cnccn2)ncn1
• InChI: InChI=1S/C17H14FN5O2.C16H13FN6O2.C8H7N5.C4H3IN2.C4H5N3.3CH4/c1-25-17(24)12-2-3-13(14(18)8-12)10-23(15-4-5-20-11-22-15)16-9-19-6-7-21-16;17-13-7-11(16(24)22-25)1-2-12(13)9-23(14-3-4-19-10-21-14)15-8-18-5-6-20-15;1-2-10-6-12-7(1)13-8-5-9-3-4-11-8;5-4-3-6-1-2-7-4;5-4-1-2-6-3-7-4;;;/h2-9,11H,10H2,1H3;1-8,10,25H,9H2,(H,22,24);1-6H,(H,10,11,12,13);1-3H;1-3H,(H2,5,6,7);3*1H4
• InChIKey: FFXIFRBWOCQVON-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 326.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.05
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine?

The IUPAC name of 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine (CID 158019698) is 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine.

What is the SMILES notation for 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine?

The canonical SMILES for 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine is C.C.C.COC(=O)c1ccc(CN(c2ccncn2)c2cnccn2)c(F)c1.Ic1cnccn1.Nc1ccncn1.O=C(NO)c1ccc(CN(c2ccncn2)c2cnccn2)c(F)c1.c1cc(Nc2cnccn2)ncn1.

What is the InChIKey of 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine?

The InChIKey is FFXIFRBWOCQVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2.C16H13FN6O2.C8H7N5.C4H3IN2.C4H5N3.3CH4/c1-25-17(24)12-2-3-13(14(18)8-12)10-23(15-4-5-20-11-22-15)16-9-19-6-7-21-16;17-13-7-11(16(24)22-25)1-2-12(13)9-23(14-3-4-19-10-21-14)15-8-18-5-6-20-15;1-2-10-6-12-7(1)13-8-5-9-3-4-11-8;5-4-3-6-1-2-7-4;5-4-1-2-6-3-7-4;;;/h2-9,11H,10H2,1H3;1-8,10,25H,9H2,(H,22,24);1-6H,(H,10,11,12,13);1-3H;1-3H,(H2,5,6,7);3*1H4.

What are the key properties of 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine?

3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine has a molecular weight of 1202.05 g/mol, XLogP of 8.45, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-hydroxy-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzamide;2-iodopyrazine;methane;methyl 3-fluoro-4-[[pyrazin-2-yl(pyrimidin-4-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyrimidin-4-amine;pyrimidin-4-amine is sourced from PubChem (CID 158019698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).