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

C24H24N4O2 — CID 176625756

IUPAC3-[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
InChIInChI=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
InChIKeyYRIBIABXLHVPEN-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.01
Rot. Bonds6

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 Name3-[4-[2-[4-(2-isocyanopyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
PubChem CID176625756
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[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
InChIInChI=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
InChIKeyYRIBIABXLHVPEN-UHFFFAOYSA-N
XLogP5.01
TPSA74.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).