N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine

C₂₇H₃₂N₆O — CID 171776638

About N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 171776638) has the molecular formula C₂₇H₃₂N₆O and a molecular weight of 456.59 g/mol. Its IUPAC name is N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 171776638
• Molecular Formula: C₂₇H₃₂N₆O
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.26
• IUPAC Name: N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1C
• InChI: InChI=1S/C27H32N6O/c1-17-21(16-29-15-14-28-5)10-9-13-23(17)27-31-25(24-19(3)33-34-20(24)4)18(2)26(32-27)30-22-11-7-6-8-12-22/h6-13,28-29H,14-16H2,1-5H3,(H,30,31,32)
• InChIKey: WXJQHALMQZYGEV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 87.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine (CID 171776638) is N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1C.

What is the InChIKey of N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine?

The InChIKey is WXJQHALMQZYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-17-21(16-29-15-14-28-5)10-9-13-23(17)27-31-25(24-19(3)33-34-20(24)4)18(2)26(32-27)30-22-11-7-6-8-12-22/h6-13,28-29H,14-16H2,1-5H3,(H,30,31,32).

What are the key properties of N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine?

N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 456.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-2-methylphenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 171776638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171776638 — identifiers, structure, computed properties (public domain)

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