5-heptyl-2-(4-nonoxyphenyl)pyrimidine

C26H40N2O — CID 604048

IUPAC5-heptyl-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-10-12-14-20-29-25-18-16-24(17-19-25)26-27-21-23(22-28-26)15-13-11-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3
InChIKeyOGFGFVYUTGSNAF-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.79
Rot. Bonds16

About 5-heptyl-2-(4-nonoxyphenyl)pyrimidine

5-heptyl-2-(4-nonoxyphenyl)pyrimidine (PubChem CID 604048) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is 5-heptyl-2-(4-nonoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-(4-nonoxyphenyl)pyrimidine
PubChem CID604048
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name5-heptyl-2-(4-nonoxyphenyl)pyrimidine
SMILESCCCCCCCCCOc1ccc(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-10-12-14-20-29-25-18-16-24(17-19-25)26-27-21-23(22-28-26)15-13-11-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3
InChIKeyOGFGFVYUTGSNAF-UHFFFAOYSA-N
XLogP7.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.79
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 5-heptyl-2-(4-nonoxyphenyl)pyrimidine?
The IUPAC name of 5-heptyl-2-(4-nonoxyphenyl)pyrimidine (CID 604048) is 5-heptyl-2-(4-nonoxyphenyl)pyrimidine.
What is the SMILES notation for 5-heptyl-2-(4-nonoxyphenyl)pyrimidine?
The canonical SMILES for 5-heptyl-2-(4-nonoxyphenyl)pyrimidine is CCCCCCCCCOc1ccc(-c2ncc(CCCCCCC)cn2)cc1.
What is the InChIKey of 5-heptyl-2-(4-nonoxyphenyl)pyrimidine?
The InChIKey is OGFGFVYUTGSNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-3-5-7-9-10-12-14-20-29-25-18-16-24(17-19-25)26-27-21-23(22-28-26)15-13-11-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3.
What are the key properties of 5-heptyl-2-(4-nonoxyphenyl)pyrimidine?
5-heptyl-2-(4-nonoxyphenyl)pyrimidine has a molecular weight of 396.62 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-(4-nonoxyphenyl)pyrimidine is sourced from PubChem (CID 604048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).