5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine

C30H48N2O3 — CID 54363602

IUPAC5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(OCCCCOCCCC)cn2)cc1
InChIInChI=1S/C30H48N2O3/c1-3-5-7-8-9-10-11-12-13-14-23-34-28-19-17-27(18-20-28)30-31-25-29(26-32-30)35-24-16-15-22-33-21-6-4-2/h17-20,25-26H,3-16,21-24H2,1-2H3
InChIKeyUOFLPSOXVSDGGS-UHFFFAOYSA-N
MW484.73 g/mol
LogP8.42
Rot. Bonds22

About 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine

5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine (PubChem CID 54363602) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
PubChem CID54363602
Molecular FormulaC30H48N2O3
Molecular Weight484.73 g/mol
Exact Mass484.37
IUPAC Name5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(OCCCCOCCCC)cn2)cc1
InChIInChI=1S/C30H48N2O3/c1-3-5-7-8-9-10-11-12-13-14-23-34-28-19-17-27(18-20-28)30-31-25-29(26-32-30)35-24-16-15-22-33-21-6-4-2/h17-20,25-26H,3-16,21-24H2,1-2H3
InChIKeyUOFLPSOXVSDGGS-UHFFFAOYSA-N
XLogP8.42
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine
CID 57101450
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine?
The IUPAC name of 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine (CID 54363602) is 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine?
The canonical SMILES for 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine is CCCCCCCCCCCCOc1ccc(-c2ncc(OCCCCOCCCC)cn2)cc1.
What is the InChIKey of 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine?
The InChIKey is UOFLPSOXVSDGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O3/c1-3-5-7-8-9-10-11-12-13-14-23-34-28-19-17-27(18-20-28)30-31-25-29(26-32-30)35-24-16-15-22-33-21-6-4-2/h17-20,25-26H,3-16,21-24H2,1-2H3.
What are the key properties of 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine?
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine has a molecular weight of 484.73 g/mol, XLogP of 8.42, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine is sourced from PubChem (CID 54363602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).