1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C30H36N6O4 — CID 67029078

About 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 67029078) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 67029078
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CC(C)(O)c1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
• InChI: InChI=1S/C30H36N6O4/c1-30(2,38)21-5-9-23(10-6-21)32-29(37)31-22-7-3-19(4-8-22)26-33-27(20-13-15-39-16-14-20)35-28(34-26)36-24-11-12-25(36)18-40-17-24/h3-10,20,24-25,38H,11-18H2,1-2H3,(H2,31,32,37)
• InChIKey: PEZWRTLWGMSMFC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 67029078) is 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is CC(C)(O)c1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1.

What is the InChIKey of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is PEZWRTLWGMSMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-30(2,38)21-5-9-23(10-6-21)32-29(37)31-22-7-3-19(4-8-22)26-33-27(20-13-15-39-16-14-20)35-28(34-26)36-24-11-12-25(36)18-40-17-24/h3-10,20,24-25,38H,11-18H2,1-2H3,(H2,31,32,37).

What are the key properties of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 544.66 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 67029078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).