1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C40H42N4O5 — CID 6695473

About 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6695473) has the molecular formula C40H42N4O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6695473
• Molecular Formula: C40H42N4O5
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.32
• IUPAC Name: 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: CN(CCc1ccccn1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O1
• InChI: InChI=1S/C40H42N4O5/c1-44(24-22-33-7-5-6-23-41-33)27-37-25-38(31-14-12-30(28-45)13-15-31)49-39(48-37)32-16-10-29(11-17-32)26-42-40(46)43-34-18-20-36(21-19-34)47-35-8-3-2-4-9-35/h2-21,23,37-39,45H,22,24-28H2,1H3,(H2,42,43,46)/t37-,38+,39+/m0/s1
• InChIKey: RMFZKJYFQZSRKC-LCKTVPPXSA-N
• XLogP: 7.41
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 6695473) is 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is CN(CCc1ccccn1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O1.

What is the InChIKey of 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is RMFZKJYFQZSRKC-LCKTVPPXSA-N. The full InChI is InChI=1S/C40H42N4O5/c1-44(24-22-33-7-5-6-23-41-33)27-37-25-38(31-14-12-30(28-45)13-15-31)49-39(48-37)32-16-10-29(11-17-32)26-42-40(46)43-34-18-20-36(21-19-34)47-35-8-3-2-4-9-35/h2-21,23,37-39,45H,22,24-28H2,1H3,(H2,42,43,46)/t37-,38+,39+/m0/s1.

What are the key properties of 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 658.80 g/mol, XLogP of 7.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6695473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).