2-(4-nonoxyphenyl)-5-nonylpyrimidine

C28H44N2O — CID 603992

IUPAC2-(4-nonoxyphenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C28H44N2O/c1-3-5-7-9-11-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-12-10-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3
InChIKeyGTPJWQZJAGFLRR-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.57
Rot. Bonds18

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

2-(4-nonoxyphenyl)-5-nonylpyrimidine (PubChem CID 603992) has the molecular formula C28H44N2O and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-(4-nonoxyphenyl)-5-nonylpyrimidine.

Molecular Properties

Compound Name2-(4-nonoxyphenyl)-5-nonylpyrimidine
PubChem CID603992
Molecular FormulaC28H44N2O
Molecular Weight424.67 g/mol
Exact Mass424.35
IUPAC Name2-(4-nonoxyphenyl)-5-nonylpyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C28H44N2O/c1-3-5-7-9-11-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-12-10-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3
InChIKeyGTPJWQZJAGFLRR-UHFFFAOYSA-N
XLogP8.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.57
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-nonoxyphenyl)-5-nonylpyrimidine?
The IUPAC name of 2-(4-nonoxyphenyl)-5-nonylpyrimidine (CID 603992) is 2-(4-nonoxyphenyl)-5-nonylpyrimidine.
What is the SMILES notation for 2-(4-nonoxyphenyl)-5-nonylpyrimidine?
The canonical SMILES for 2-(4-nonoxyphenyl)-5-nonylpyrimidine is CCCCCCCCCOc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1.
What is the InChIKey of 2-(4-nonoxyphenyl)-5-nonylpyrimidine?
The InChIKey is GTPJWQZJAGFLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O/c1-3-5-7-9-11-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-12-10-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3.
What are the key properties of 2-(4-nonoxyphenyl)-5-nonylpyrimidine?
2-(4-nonoxyphenyl)-5-nonylpyrimidine has a molecular weight of 424.67 g/mol, XLogP of 8.57, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nonoxyphenyl)-5-nonylpyrimidine is sourced from PubChem (CID 603992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).