2-(4-hexoxyphenyl)-5-nonylpyrimidine

C25H38N2O — CID 603964

IUPAC2-(4-hexoxyphenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCCCCCC)cc2)nc1
InChIInChI=1S/C25H38N2O/c1-3-5-7-9-10-11-12-14-22-20-26-25(27-21-22)23-15-17-24(18-16-23)28-19-13-8-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyYQQXBCJQEGWHRW-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.40
Rot. Bonds15

About 2-(4-hexoxyphenyl)-5-nonylpyrimidine

2-(4-hexoxyphenyl)-5-nonylpyrimidine (PubChem CID 603964) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-5-nonylpyrimidine.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-5-nonylpyrimidine
PubChem CID603964
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name2-(4-hexoxyphenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCCCCCC)cc2)nc1
InChIInChI=1S/C25H38N2O/c1-3-5-7-9-10-11-12-14-22-20-26-25(27-21-22)23-15-17-24(18-16-23)28-19-13-8-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyYQQXBCJQEGWHRW-UHFFFAOYSA-N
XLogP7.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.40
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-5-nonylpyrimidine?
The IUPAC name of 2-(4-hexoxyphenyl)-5-nonylpyrimidine (CID 603964) is 2-(4-hexoxyphenyl)-5-nonylpyrimidine.
What is the SMILES notation for 2-(4-hexoxyphenyl)-5-nonylpyrimidine?
The canonical SMILES for 2-(4-hexoxyphenyl)-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(OCCCCCC)cc2)nc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-5-nonylpyrimidine?
The InChIKey is YQQXBCJQEGWHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-3-5-7-9-10-11-12-14-22-20-26-25(27-21-22)23-15-17-24(18-16-23)28-19-13-8-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3.
What are the key properties of 2-(4-hexoxyphenyl)-5-nonylpyrimidine?
2-(4-hexoxyphenyl)-5-nonylpyrimidine has a molecular weight of 382.59 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-5-nonylpyrimidine is sourced from PubChem (CID 603964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).