[3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate

C25H26ClN3O4 — CID 174238937

About [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate

[3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate (PubChem CID 174238937) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate
• PubChem CID: 174238937
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate
• SMILES: CC(C)(c1ccc(OCc2nccc(Cl)n2)cc1)c1ccc(OC2CC(OC(N)=O)C2)cc1
• InChI: InChI=1S/C25H26ClN3O4/c1-25(2,16-3-7-18(8-4-16)31-15-23-28-12-11-22(26)29-23)17-5-9-19(10-6-17)32-20-13-21(14-20)33-24(27)30/h3-12,20-21H,13-15H2,1-2H3,(H2,27,30)
• InChIKey: AGQREWKURNKFQM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 96.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?

The IUPAC name of [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate (CID 174238937) is [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate.

What is the SMILES notation for [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?

The canonical SMILES for [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate is CC(C)(c1ccc(OCc2nccc(Cl)n2)cc1)c1ccc(OC2CC(OC(N)=O)C2)cc1.

What is the InChIKey of [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?

The InChIKey is AGQREWKURNKFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-25(2,16-3-7-18(8-4-16)31-15-23-28-12-11-22(26)29-23)17-5-9-19(10-6-17)32-20-13-21(14-20)33-24(27)30/h3-12,20-21H,13-15H2,1-2H3,(H2,27,30).

What are the key properties of [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate?

[3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate has a molecular weight of 467.95 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[(4-chloropyrimidin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] carbamate is sourced from PubChem (CID 174238937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).