[3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C26H26N4O4 — CID 174239020

About [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174239020) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• PubChem CID: 174239020
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• SMILES: CC(C)(c1ccc(OCc2ccnc(C#N)n2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
• InChI: InChI=1S/C26H26N4O4/c1-26(2,18-5-9-22(10-6-18)34-23-13-20(14-23)30-25(31)32)17-3-7-21(8-4-17)33-16-19-11-12-28-24(15-27)29-19/h3-12,20,23,30H,13-14,16H2,1-2H3,(H,31,32)
• InChIKey: VPQKMMBDCOMQNI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174239020) is [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

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

The canonical SMILES for [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is CC(C)(c1ccc(OCc2ccnc(C#N)n2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1.

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

The InChIKey is VPQKMMBDCOMQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26(2,18-5-9-22(10-6-18)34-23-13-20(14-23)30-25(31)32)17-3-7-21(8-4-17)33-16-19-11-12-28-24(15-27)29-19/h3-12,20,23,30H,13-14,16H2,1-2H3,(H,31,32).

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

[3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 458.52 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[(2-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174239020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).