2-(4-butoxyphenyl)-5-octoxypyrimidine

C22H32N2O2 — CID 14418902

IUPAC2-(4-butoxyphenyl)-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(OCCCC)cc2)nc1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-8-9-10-16-26-21-17-23-22(24-18-21)19-11-13-20(14-12-19)25-15-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyIBYIRCIVTGUDNK-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.06
Rot. Bonds13

About 2-(4-butoxyphenyl)-5-octoxypyrimidine

2-(4-butoxyphenyl)-5-octoxypyrimidine (PubChem CID 14418902) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-octoxypyrimidine.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-octoxypyrimidine
PubChem CID14418902
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name2-(4-butoxyphenyl)-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(OCCCC)cc2)nc1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-8-9-10-16-26-21-17-23-22(24-18-21)19-11-13-20(14-12-19)25-15-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyIBYIRCIVTGUDNK-UHFFFAOYSA-N
XLogP6.06
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-butoxyphenyl)-5-octoxypyrimidine?
The IUPAC name of 2-(4-butoxyphenyl)-5-octoxypyrimidine (CID 14418902) is 2-(4-butoxyphenyl)-5-octoxypyrimidine.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-octoxypyrimidine?
The canonical SMILES for 2-(4-butoxyphenyl)-5-octoxypyrimidine is CCCCCCCCOc1cnc(-c2ccc(OCCCC)cc2)nc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-octoxypyrimidine?
The InChIKey is IBYIRCIVTGUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-5-7-8-9-10-16-26-21-17-23-22(24-18-21)19-11-13-20(14-12-19)25-15-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-octoxypyrimidine?
2-(4-butoxyphenyl)-5-octoxypyrimidine has a molecular weight of 356.51 g/mol, XLogP of 6.06, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-octoxypyrimidine is sourced from PubChem (CID 14418902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).