5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine

C35H50N2O3 — CID 19863143

IUPAC5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine
SMILESCCCCCCCCCCOc1ccc(COc2ccc(-c3cnc(OCCCCCCCC)nc3)cc2)cc1
InChIInChI=1S/C35H50N2O3/c1-3-5-7-9-11-12-14-15-25-38-33-21-17-30(18-22-33)29-40-34-23-19-31(20-24-34)32-27-36-35(37-28-32)39-26-16-13-10-8-6-4-2/h17-24,27-28H,3-16,25-26,29H2,1-2H3
InChIKeyTYWGFJWIOZECIM-UHFFFAOYSA-N
MW546.80 g/mol
LogP9.98
Rot. Bonds22

About 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine

5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine (PubChem CID 19863143) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine.

Molecular Properties

Compound Name5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine
PubChem CID19863143
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine
SMILESCCCCCCCCCCOc1ccc(COc2ccc(-c3cnc(OCCCCCCCC)nc3)cc2)cc1
InChIInChI=1S/C35H50N2O3/c1-3-5-7-9-11-12-14-15-25-38-33-21-17-30(18-22-33)29-40-34-23-19-31(20-24-34)32-27-36-35(37-28-32)39-26-16-13-10-8-6-4-2/h17-24,27-28H,3-16,25-26,29H2,1-2H3
InChIKeyTYWGFJWIOZECIM-UHFFFAOYSA-N
XLogP9.98
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 59.98
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine?
The IUPAC name of 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine (CID 19863143) is 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine.
What is the SMILES notation for 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine?
The canonical SMILES for 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine is CCCCCCCCCCOc1ccc(COc2ccc(-c3cnc(OCCCCCCCC)nc3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine?
The InChIKey is TYWGFJWIOZECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-3-5-7-9-11-12-14-15-25-38-33-21-17-30(18-22-33)29-40-34-23-19-31(20-24-34)32-27-36-35(37-28-32)39-26-16-13-10-8-6-4-2/h17-24,27-28H,3-16,25-26,29H2,1-2H3.
What are the key properties of 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine?
5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine has a molecular weight of 546.80 g/mol, XLogP of 9.98, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-decoxyphenyl)methoxy]phenyl]-2-octoxypyrimidine is sourced from PubChem (CID 19863143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).