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

C31H39N7O2 — CID 146171720

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

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146171720) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 146171720
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(c4ccccc4OC)CC3)n2)c1
• InChI: InChI=1S/C31H39N7O2/c1-21-29(28-22(2)36-40-23(28)3)34-30(25-10-8-9-24(19-25)20-33-14-13-32-4)35-31(21)38-17-15-37(16-18-38)26-11-6-7-12-27(26)39-5/h6-12,19,32-33H,13-18,20H2,1-5H3
• InChIKey: OKTYIASJGJVOOF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 91.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (CID 146171720) is N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

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

The canonical SMILES for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(c4ccccc4OC)CC3)n2)c1.

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

The InChIKey is OKTYIASJGJVOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-21-29(28-22(2)36-40-23(28)3)34-30(25-10-8-9-24(19-25)20-33-14-13-32-4)35-31(21)38-17-15-37(16-18-38)26-11-6-7-12-27(26)39-5/h6-12,19,32-33H,13-18,20H2,1-5H3.

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

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 541.70 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146171720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).