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

C28H34N8O6 — CID 157214383

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

1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea (PubChem CID 157214383) has the molecular formula C28H34N8O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea
• PubChem CID: 157214383
• Molecular Formula: C28H34N8O6
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.26
• IUPAC Name: 1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea
• SMILES: CC(=O)c1cccc(NC(=O)Nc2ccc(-c3nc(OC4CCOCC4)nc(N4CCOCC4)n3)cc2)c1.NC(N)=O
• InChI: InChI=1S/C27H30N6O5.CH4N2O/c1-18(34)20-3-2-4-22(17-20)29-26(35)28-21-7-5-19(6-8-21)24-30-25(33-11-15-37-16-12-33)32-27(31-24)38-23-9-13-36-14-10-23;2-1(3)4/h2-8,17,23H,9-16H2,1H3,(H2,28,29,35);(H4,2,3,4)
• InChIKey: ASGCYWZMBCRICU-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 196.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea (CID 157214383) is 1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea.

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

The canonical SMILES for 1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea is CC(=O)c1cccc(NC(=O)Nc2ccc(-c3nc(OC4CCOCC4)nc(N4CCOCC4)n3)cc2)c1.NC(N)=O.

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

The InChIKey is ASGCYWZMBCRICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5.CH4N2O/c1-18(34)20-3-2-4-22(17-20)29-26(35)28-21-7-5-19(6-8-21)24-30-25(33-11-15-37-16-12-33)32-27(31-24)38-23-9-13-36-14-10-23;2-1(3)4/h2-8,17,23H,9-16H2,1H3,(H2,28,29,35);(H4,2,3,4).

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

1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea has a molecular weight of 578.63 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea is sourced from PubChem (CID 157214383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).