1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea

C28H31N7O5 — CID 175398112

About 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea

1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea (PubChem CID 175398112) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• PubChem CID: 175398112
• Molecular Formula: C28H31N7O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.24
• IUPAC Name: 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• SMILES: C[C@@H]1CN(c2nc(-c3ccc(NC(=O)Nc4ccc5c(c4)COC5=O)cc3)nc(N3CCOCC3)n2)C[C@H](C)O1
• InChI: InChI=1S/C28H31N7O5/c1-17-14-35(15-18(2)40-17)27-32-24(31-26(33-27)34-9-11-38-12-10-34)19-3-5-21(6-4-19)29-28(37)30-22-7-8-23-20(13-22)16-39-25(23)36/h3-8,13,17-18H,9-12,14-16H2,1-2H3,(H2,29,30,37)/t17-,18+
• InChIKey: AXRJGAZGUQTRIB-HDICACEKSA-N
• XLogP: 3.30
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea?

The IUPAC name of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea (CID 175398112) is 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea.

What is the SMILES notation for 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea?

The canonical SMILES for 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea is C[C@@H]1CN(c2nc(-c3ccc(NC(=O)Nc4ccc5c(c4)COC5=O)cc3)nc(N3CCOCC3)n2)C[C@H](C)O1.

What is the InChIKey of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea?

The InChIKey is AXRJGAZGUQTRIB-HDICACEKSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-17-14-35(15-18(2)40-17)27-32-24(31-26(33-27)34-9-11-38-12-10-34)19-3-5-21(6-4-19)29-28(37)30-22-7-8-23-20(13-22)16-39-25(23)36/h3-8,13,17-18H,9-12,14-16H2,1-2H3,(H2,29,30,37)/t17-,18+.

What are the key properties of 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea?

1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea has a molecular weight of 545.60 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea is sourced from PubChem (CID 175398112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).