4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

C29H31BrF2IN3O5 — CID 169493681

About 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 169493681) has the molecular formula C29H31BrF2IN3O5 and a molecular weight of 746.39 g/mol. Its IUPAC name is 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 169493681
• Molecular Formula: C29H31BrF2IN3O5
• Molecular Weight: 746.39 g/mol
• Exact Mass: 745.05
• IUPAC Name: 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)C2=NC(C)(c3nc(Br)ccc3F)C(F)C(CI)O2)c(OC)c1
• InChI: InChI=1S/C29H31BrF2IN3O5/c1-29(27-21(31)10-11-25(30)34-27)26(32)24(14-33)41-28(35-29)36(15-17-6-8-19(37-2)12-22(17)39-4)16-18-7-9-20(38-3)13-23(18)40-5/h6-13,24,26H,14-16H2,1-5H3
• InChIKey: AZYCGGXBRJMFDQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 74.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.39
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?

The IUPAC name of 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (CID 169493681) is 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.

What is the SMILES notation for 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?

The canonical SMILES for 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2OC)C2=NC(C)(c3nc(Br)ccc3F)C(F)C(CI)O2)c(OC)c1.

What is the InChIKey of 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?

The InChIKey is AZYCGGXBRJMFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF2IN3O5/c1-29(27-21(31)10-11-25(30)34-27)26(32)24(14-33)41-28(35-29)36(15-17-6-8-19(37-2)12-22(17)39-4)16-18-7-9-20(38-3)13-23(18)40-5/h6-13,24,26H,14-16H2,1-5H3.

What are the key properties of 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?

4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 746.39 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 169493681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).