N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C24H18F3N5O — CID 118056273

About N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118056273) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

• Compound Name: N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• PubChem CID: 118056273
• Molecular Formula: C24H18F3N5O
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• SMILES: Cc1cc(-c2ccc(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)cc2)ccn1
• InChI: InChI=1S/C24H18F3N5O/c1-14-10-16(6-7-28-14)15-2-4-17(5-3-15)30-24-29-13-21-23(31-24)32(8-9-33-21)18-11-19(25)22(27)20(26)12-18/h2-7,10-13H,8-9H2,1H3,(H,29,30,31)
• InChIKey: XYJPAYCURTVXKS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The IUPAC name of N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118056273) is N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

What is the SMILES notation for N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The canonical SMILES for N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is Cc1cc(-c2ccc(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)cc2)ccn1.

What is the InChIKey of N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The InChIKey is XYJPAYCURTVXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-14-10-16(6-7-28-14)15-2-4-17(5-3-15)30-24-29-13-21-23(31-24)32(8-9-33-21)18-11-19(25)22(27)20(26)12-18/h2-7,10-13H,8-9H2,1H3,(H,29,30,31).

What are the key properties of N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 449.44 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-methyl-4-pyridinyl)phenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118056273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).