1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C28H32N6O4 — CID 66585679

About 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 66585679) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 66585679
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4CCOCC4C)n3)cc2)cc1
• InChI: InChI=1S/C28H32N6O4/c1-18-17-38-16-13-34(18)27-32-25(31-26(33-27)22-11-14-37-15-12-22)21-5-9-24(10-6-21)30-28(36)29-23-7-3-20(4-8-23)19(2)35/h3-10,18,22H,11-17H2,1-2H3,(H2,29,30,36)
• InChIKey: PIMUIBZEUNHUJT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 66585679) is 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4CCOCC4C)n3)cc2)cc1.

What is the InChIKey of 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is PIMUIBZEUNHUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-18-17-38-16-13-34(18)27-32-25(31-26(33-27)22-11-14-37-15-12-22)21-5-9-24(10-6-21)30-28(36)29-23-7-3-20(4-8-23)19(2)35/h3-10,18,22H,11-17H2,1-2H3,(H2,29,30,36).

What are the key properties of 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 516.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 66585679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).