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

C30H48N2 — CID 139803426

IUPAC5-heptyl-2-(4-tridecylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C30H48N2/c1-3-5-7-9-10-11-12-13-14-16-17-19-27-21-23-29(24-22-27)30-31-25-28(26-32-30)20-18-15-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyZBBUTNJLXCAOEF-UHFFFAOYSA-N
MW436.73 g/mol
LogP9.51
Rot. Bonds19

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

5-heptyl-2-(4-tridecylphenyl)pyrimidine (PubChem CID 139803426) has the molecular formula C30H48N2 and a molecular weight of 436.73 g/mol. Its IUPAC name is 5-heptyl-2-(4-tridecylphenyl)pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-(4-tridecylphenyl)pyrimidine
PubChem CID139803426
Molecular FormulaC30H48N2
Molecular Weight436.73 g/mol
Exact Mass436.38
IUPAC Name5-heptyl-2-(4-tridecylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C30H48N2/c1-3-5-7-9-10-11-12-13-14-16-17-19-27-21-23-29(24-22-27)30-31-25-28(26-32-30)20-18-15-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyZBBUTNJLXCAOEF-UHFFFAOYSA-N
XLogP9.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-(4-tridecylphenyl)pyrimidine?
The IUPAC name of 5-heptyl-2-(4-tridecylphenyl)pyrimidine (CID 139803426) is 5-heptyl-2-(4-tridecylphenyl)pyrimidine.
What is the SMILES notation for 5-heptyl-2-(4-tridecylphenyl)pyrimidine?
The canonical SMILES for 5-heptyl-2-(4-tridecylphenyl)pyrimidine is CCCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCC)cn2)cc1.
What is the InChIKey of 5-heptyl-2-(4-tridecylphenyl)pyrimidine?
The InChIKey is ZBBUTNJLXCAOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2/c1-3-5-7-9-10-11-12-13-14-16-17-19-27-21-23-29(24-22-27)30-31-25-28(26-32-30)20-18-15-8-6-4-2/h21-26H,3-20H2,1-2H3.
What are the key properties of 5-heptyl-2-(4-tridecylphenyl)pyrimidine?
5-heptyl-2-(4-tridecylphenyl)pyrimidine has a molecular weight of 436.73 g/mol, XLogP of 9.51, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-(4-tridecylphenyl)pyrimidine is sourced from PubChem (CID 139803426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).