4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol

C24H41I2N3O2 — CID 139352004

IUPAC4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol
SMILESCCCCCCCCCCCCCCCCc1nc(N(I)I)nc(OC2CCC2)c1O
InChIInChI=1S/C24H41I2N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-21-22(30)23(31-20-17-16-18-20)28-24(27-21)29(25)26/h20,30H,2-19H2,1H3
InChIKeyRUCXMQMMEBUIRE-UHFFFAOYSA-N
MW657.42 g/mol
LogP8.64
Rot. Bonds18

About 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol

4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol (PubChem CID 139352004) has the molecular formula C24H41I2N3O2 and a molecular weight of 657.42 g/mol. Its IUPAC name is 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol.

Molecular Properties

Compound Name4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol
PubChem CID139352004
Molecular FormulaC24H41I2N3O2
Molecular Weight657.42 g/mol
Exact Mass657.13
IUPAC Name4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol
SMILESCCCCCCCCCCCCCCCCc1nc(N(I)I)nc(OC2CCC2)c1O
InChIInChI=1S/C24H41I2N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-21-22(30)23(31-20-17-16-18-20)28-24(27-21)29(25)26/h20,30H,2-19H2,1H3
InChIKeyRUCXMQMMEBUIRE-UHFFFAOYSA-N
XLogP8.64
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.42
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol?
The IUPAC name of 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol (CID 139352004) is 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol.
What is the SMILES notation for 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol?
The canonical SMILES for 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol is CCCCCCCCCCCCCCCCc1nc(N(I)I)nc(OC2CCC2)c1O.
What is the InChIKey of 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol?
The InChIKey is RUCXMQMMEBUIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41I2N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-21-22(30)23(31-20-17-16-18-20)28-24(27-21)29(25)26/h20,30H,2-19H2,1H3.
What are the key properties of 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol?
4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol has a molecular weight of 657.42 g/mol, XLogP of 8.64, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyloxy-2-(diiodoamino)-6-hexadecylpyrimidin-5-ol is sourced from PubChem (CID 139352004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).