5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine

C39H54N2O4 — CID 57187765

IUPAC5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine
SMILESCCCCCCOCCCCc1ccc(-c2cnc(C3=COC(c4ccccc4CCCCOCCCCCC)O3)nc2)cc1
InChIInChI=1S/C39H54N2O4/c1-3-5-7-13-25-42-27-15-11-17-32-21-23-33(24-22-32)35-29-40-38(41-30-35)37-31-44-39(45-37)36-20-10-9-18-34(36)19-12-16-28-43-26-14-8-6-4-2/h9-10,18,20-24,29-31,39H,3-8,11-17,19,25-28H2,1-2H3
InChIKeyXSWLRKKSBSPMSV-UHFFFAOYSA-N
MW614.87 g/mol
LogP10.03
Rot. Bonds23

About 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine

5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine (PubChem CID 57187765) has the molecular formula C39H54N2O4 and a molecular weight of 614.87 g/mol. Its IUPAC name is 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine.

Molecular Properties

Compound Name5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine
PubChem CID57187765
Molecular FormulaC39H54N2O4
Molecular Weight614.87 g/mol
Exact Mass614.41
IUPAC Name5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine
SMILESCCCCCCOCCCCc1ccc(-c2cnc(C3=COC(c4ccccc4CCCCOCCCCCC)O3)nc2)cc1
InChIInChI=1S/C39H54N2O4/c1-3-5-7-13-25-42-27-15-11-17-32-21-23-33(24-22-32)35-29-40-38(41-30-35)37-31-44-39(45-37)36-20-10-9-18-34(36)19-12-16-28-43-26-14-8-6-4-2/h9-10,18,20-24,29-31,39H,3-8,11-17,19,25-28H2,1-2H3
InChIKeyXSWLRKKSBSPMSV-UHFFFAOYSA-N
XLogP10.03
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 510.03
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

2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine
CID 67801976
2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine
CID 67802133
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657583
5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine
CID 19050336
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine?
The IUPAC name of 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine (CID 57187765) is 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine.
What is the SMILES notation for 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine?
The canonical SMILES for 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine is CCCCCCOCCCCc1ccc(-c2cnc(C3=COC(c4ccccc4CCCCOCCCCCC)O3)nc2)cc1.
What is the InChIKey of 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine?
The InChIKey is XSWLRKKSBSPMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O4/c1-3-5-7-13-25-42-27-15-11-17-32-21-23-33(24-22-32)35-29-40-38(41-30-35)37-31-44-39(45-37)36-20-10-9-18-34(36)19-12-16-28-43-26-14-8-6-4-2/h9-10,18,20-24,29-31,39H,3-8,11-17,19,25-28H2,1-2H3.
What are the key properties of 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine?
5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine has a molecular weight of 614.87 g/mol, XLogP of 10.03, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine is sourced from PubChem (CID 57187765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).