N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine

C23H23FN8O — CID 58293594

About N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine

N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine (PubChem CID 58293594) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine.

Molecular Properties

• Compound Name: N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
• PubChem CID: 58293594
• Molecular Formula: C23H23FN8O
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.20
• IUPAC Name: N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(c3nccc(C)n3)CC2)c(F)c1
• InChI: InChI=1S/C23H23FN8O/c1-15-5-8-26-23(29-15)31-9-6-17(7-10-31)32-11-12-33-20-21(27-14-28-22(20)32)30-19-4-3-16(25-2)13-18(19)24/h3-5,8,13-14,17H,6-7,9-12H2,1H3,(H,27,28,30)
• InChIKey: GLTZFAGDHYADMC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 83.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

The IUPAC name of N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine (CID 58293594) is N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine.

What is the SMILES notation for N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

The canonical SMILES for N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine is [C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(c3nccc(C)n3)CC2)c(F)c1.

What is the InChIKey of N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

The InChIKey is GLTZFAGDHYADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-15-5-8-26-23(29-15)31-9-6-17(7-10-31)32-11-12-33-20-21(27-14-28-22(20)32)30-19-4-3-16(25-2)13-18(19)24/h3-5,8,13-14,17H,6-7,9-12H2,1H3,(H,27,28,30).

What are the key properties of N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine?

N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine has a molecular weight of 446.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-4-isocyanophenyl)-8-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-amine is sourced from PubChem (CID 58293594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).