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

C32H39N7O5 — CID 66585958

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

1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea (PubChem CID 66585958) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea
• PubChem CID: 66585958
• Molecular Formula: C32H39N7O5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.30
• IUPAC Name: 1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)CN4CCOCC4)cc3)cc2)nc(C2CCOCC2)n1
• InChI: InChI=1S/C32H39N7O5/c1-22-21-44-19-14-39(22)31-36-29(35-30(37-31)25-10-15-42-16-11-25)24-4-8-27(9-5-24)34-32(41)33-26-6-2-23(3-7-26)28(40)20-38-12-17-43-18-13-38/h2-9,22,25H,10-21H2,1H3,(H2,33,34,41)
• InChIKey: BTLZNTASSFRPCJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea (CID 66585958) is 1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)CN4CCOCC4)cc3)cc2)nc(C2CCOCC2)n1.

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

The InChIKey is BTLZNTASSFRPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-22-21-44-19-14-39(22)31-36-29(35-30(37-31)25-10-15-42-16-11-25)24-4-8-27(9-5-24)34-32(41)33-26-6-2-23(3-7-26)28(40)20-38-12-17-43-18-13-38/h2-9,22,25H,10-21H2,1H3,(H2,33,34,41).

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

1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea has a molecular weight of 601.71 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(2-morpholin-4-ylacetyl)phenyl]urea is sourced from PubChem (CID 66585958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).