5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine

C26H30N2O4 — CID 19050339

IUPAC5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCc3ccc4c(c3)OCO4)cn2)cc1
InChIInChI=1S/C26H30N2O4/c1-2-3-4-5-6-7-14-29-22-11-9-21(10-12-22)26-27-16-23(17-28-26)30-18-20-8-13-24-25(15-20)32-19-31-24/h8-13,15-17H,2-7,14,18-19H2,1H3
InChIKeyHIYUFNDYGSUUGR-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.19
Rot. Bonds12

About 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine

5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine (PubChem CID 19050339) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine
PubChem CID19050339
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCc3ccc4c(c3)OCO4)cn2)cc1
InChIInChI=1S/C26H30N2O4/c1-2-3-4-5-6-7-14-29-22-11-9-21(10-12-22)26-27-16-23(17-28-26)30-18-20-8-13-24-25(15-20)32-19-31-24/h8-13,15-17H,2-7,14,18-19H2,1H3
InChIKeyHIYUFNDYGSUUGR-UHFFFAOYSA-N
XLogP6.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
CID 139652750
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine (CID 19050339) is 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(OCc3ccc4c(c3)OCO4)cn2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine?
The InChIKey is HIYUFNDYGSUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-3-4-5-6-7-14-29-22-11-9-21(10-12-22)26-27-16-23(17-28-26)30-18-20-8-13-24-25(15-20)32-19-31-24/h8-13,15-17H,2-7,14,18-19H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine?
5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine has a molecular weight of 434.54 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine is sourced from PubChem (CID 19050339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).