2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol

C26H47N3O2 — CID 132578430

IUPAC2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol
SMILESCCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC(C)C)c1O
InChIInChI=1S/C26H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-24(30)25(31-22(2)3)28-26(27-23)29-20-18-21-29/h22,30H,4-21H2,1-3H3
InChIKeyQXCQOISBDVKUJG-UHFFFAOYSA-N
MW433.68 g/mol
LogP7.20
Rot. Bonds18

About 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol

2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol (PubChem CID 132578430) has the molecular formula C26H47N3O2 and a molecular weight of 433.68 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol.

Molecular Properties

Compound Name2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol
PubChem CID132578430
Molecular FormulaC26H47N3O2
Molecular Weight433.68 g/mol
Exact Mass433.37
IUPAC Name2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol
SMILESCCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC(C)C)c1O
InChIInChI=1S/C26H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-24(30)25(31-22(2)3)28-26(27-23)29-20-18-21-29/h22,30H,4-21H2,1-3H3
InChIKeyQXCQOISBDVKUJG-UHFFFAOYSA-N
XLogP7.20
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol?
The IUPAC name of 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol (CID 132578430) is 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol.
What is the SMILES notation for 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol?
The canonical SMILES for 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol is CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC(C)C)c1O.
What is the InChIKey of 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol?
The InChIKey is QXCQOISBDVKUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-24(30)25(31-22(2)3)28-26(27-23)29-20-18-21-29/h22,30H,4-21H2,1-3H3.
What are the key properties of 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol?
2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol has a molecular weight of 433.68 g/mol, XLogP of 7.20, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol is sourced from PubChem (CID 132578430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).