3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine

C24H24N4O2 — CID 176625756

About 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine

3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine (PubChem CID 176625756) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
• PubChem CID: 176625756
• Molecular Formula: C24H24N4O2
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.19
• IUPAC Name: 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
• SMILES: [C-]#[N+]c1ncc(Oc2ccc(C(C)(C)c3ccc(OC4CC(N)C4)cc3)cc2)cn1
• InChI: InChI=1S/C24H24N4O2/c1-24(2,16-4-8-19(9-5-16)29-21-12-18(25)13-21)17-6-10-20(11-7-17)30-22-14-27-23(26-3)28-15-22/h4-11,14-15,18,21H,12-13,25H2,1-2H3
• InChIKey: YRIBIABXLHVPEN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 74.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?

The IUPAC name of 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine (CID 176625756) is 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine.

What is the SMILES notation for 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?

The canonical SMILES for 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine is [C-]#[N+]c1ncc(Oc2ccc(C(C)(C)c3ccc(OC4CC(N)C4)cc3)cc2)cn1.

What is the InChIKey of 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?

The InChIKey is YRIBIABXLHVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-24(2,16-4-8-19(9-5-16)29-21-12-18(25)13-21)17-6-10-20(11-7-17)30-22-14-27-23(26-3)28-15-22/h4-11,14-15,18,21H,12-13,25H2,1-2H3.

What are the key properties of 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?

3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine has a molecular weight of 400.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine is sourced from PubChem (CID 176625756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).