2-(4-hexoxyphenyl)-4-hexylpyrimidine

C22H32N2O — CID 70349513

IUPAC2-(4-hexoxyphenyl)-4-hexylpyrimidine
SMILESCCCCCCOc1ccc(-c2nccc(CCCCCC)n2)cc1
InChIInChI=1S/C22H32N2O/c1-3-5-7-9-11-20-16-17-23-22(24-20)19-12-14-21(15-13-19)25-18-10-8-6-4-2/h12-17H,3-11,18H2,1-2H3
InChIKeyIAVXKMCGCPQZLI-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.23
Rot. Bonds12

About 2-(4-hexoxyphenyl)-4-hexylpyrimidine

2-(4-hexoxyphenyl)-4-hexylpyrimidine (PubChem CID 70349513) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-4-hexylpyrimidine.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-4-hexylpyrimidine
PubChem CID70349513
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name2-(4-hexoxyphenyl)-4-hexylpyrimidine
SMILESCCCCCCOc1ccc(-c2nccc(CCCCCC)n2)cc1
InChIInChI=1S/C22H32N2O/c1-3-5-7-9-11-20-16-17-23-22(24-20)19-12-14-21(15-13-19)25-18-10-8-6-4-2/h12-17H,3-11,18H2,1-2H3
InChIKeyIAVXKMCGCPQZLI-UHFFFAOYSA-N
XLogP6.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-2-pyrimidin-2-ylpyrimidine
CID 67173308
4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine
CID 70441655
2-(2-butoxyphenyl)-4-heptylpyrimidine
CID 54040696
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
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
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-4-hexylpyrimidine?
The IUPAC name of 2-(4-hexoxyphenyl)-4-hexylpyrimidine (CID 70349513) is 2-(4-hexoxyphenyl)-4-hexylpyrimidine.
What is the SMILES notation for 2-(4-hexoxyphenyl)-4-hexylpyrimidine?
The canonical SMILES for 2-(4-hexoxyphenyl)-4-hexylpyrimidine is CCCCCCOc1ccc(-c2nccc(CCCCCC)n2)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-4-hexylpyrimidine?
The InChIKey is IAVXKMCGCPQZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-3-5-7-9-11-20-16-17-23-22(24-20)19-12-14-21(15-13-19)25-18-10-8-6-4-2/h12-17H,3-11,18H2,1-2H3.
What are the key properties of 2-(4-hexoxyphenyl)-4-hexylpyrimidine?
2-(4-hexoxyphenyl)-4-hexylpyrimidine has a molecular weight of 340.51 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-4-hexylpyrimidine is sourced from PubChem (CID 70349513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).