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

C26H30N6O — CID 146188223

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

N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146188223) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]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]phenyl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 146188223
• Molecular Formula: C26H30N6O
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.25
• IUPAC Name: N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31)
• InChIKey: DVIUIRPCVXVFSX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 87.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	4.78
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]phenyl]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]phenyl]methyl]-N-methylethane-1,2-diamine (CID 146188223) is N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]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]phenyl]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]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1.

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

The InChIKey is DVIUIRPCVXVFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31).

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

N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 442.57 g/mol, XLogP of 4.78, 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]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146188223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).