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

C23H34N2O — CID 604046

IUPAC5-heptyl-2-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(OCCCCCC)cc2)nc1
InChIInChI=1S/C23H34N2O/c1-3-5-7-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeyBHNCKGFFWRYBIL-UHFFFAOYSA-N
MW354.54 g/mol
LogP6.62
Rot. Bonds13

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

5-heptyl-2-(4-hexoxyphenyl)pyrimidine (PubChem CID 604046) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 5-heptyl-2-(4-hexoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-(4-hexoxyphenyl)pyrimidine
PubChem CID604046
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name5-heptyl-2-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(OCCCCCC)cc2)nc1
InChIInChI=1S/C23H34N2O/c1-3-5-7-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeyBHNCKGFFWRYBIL-UHFFFAOYSA-N
XLogP6.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 56.62
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-hexoxyphenyl)pyrimidine?
The IUPAC name of 5-heptyl-2-(4-hexoxyphenyl)pyrimidine (CID 604046) is 5-heptyl-2-(4-hexoxyphenyl)pyrimidine.
What is the SMILES notation for 5-heptyl-2-(4-hexoxyphenyl)pyrimidine?
The canonical SMILES for 5-heptyl-2-(4-hexoxyphenyl)pyrimidine is CCCCCCCc1cnc(-c2ccc(OCCCCCC)cc2)nc1.
What is the InChIKey of 5-heptyl-2-(4-hexoxyphenyl)pyrimidine?
The InChIKey is BHNCKGFFWRYBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-3-5-7-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3.
What are the key properties of 5-heptyl-2-(4-hexoxyphenyl)pyrimidine?
5-heptyl-2-(4-hexoxyphenyl)pyrimidine has a molecular weight of 354.54 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-(4-hexoxyphenyl)pyrimidine is sourced from PubChem (CID 604046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).