5-pentadecyl-2-(4-phenylphenyl)pyrimidine

C31H42N2 — CID 140591488

IUPAC5-pentadecyl-2-(4-phenylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCCCc1cnc(-c2ccc(-c3ccccc3)cc2)nc1
InChIInChI=1S/C31H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27-25-32-31(33-26-27)30-23-21-29(22-24-30)28-19-16-14-17-20-28/h14,16-17,19-26H,2-13,15,18H2,1H3
InChIKeyVAKIAXICXWUQFC-UHFFFAOYSA-N
MW442.69 g/mol
LogP9.44
Rot. Bonds16

About 5-pentadecyl-2-(4-phenylphenyl)pyrimidine

5-pentadecyl-2-(4-phenylphenyl)pyrimidine (PubChem CID 140591488) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 5-pentadecyl-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name5-pentadecyl-2-(4-phenylphenyl)pyrimidine
PubChem CID140591488
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name5-pentadecyl-2-(4-phenylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCCCc1cnc(-c2ccc(-c3ccccc3)cc2)nc1
InChIInChI=1S/C31H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27-25-32-31(33-26-27)30-23-21-29(22-24-30)28-19-16-14-17-20-28/h14,16-17,19-26H,2-13,15,18H2,1H3
InChIKeyVAKIAXICXWUQFC-UHFFFAOYSA-N
XLogP9.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 59.44
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

5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
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
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784

Frequently Asked Questions

What is the IUPAC name of 5-pentadecyl-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 5-pentadecyl-2-(4-phenylphenyl)pyrimidine (CID 140591488) is 5-pentadecyl-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 5-pentadecyl-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 5-pentadecyl-2-(4-phenylphenyl)pyrimidine is CCCCCCCCCCCCCCCc1cnc(-c2ccc(-c3ccccc3)cc2)nc1.
What is the InChIKey of 5-pentadecyl-2-(4-phenylphenyl)pyrimidine?
The InChIKey is VAKIAXICXWUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27-25-32-31(33-26-27)30-23-21-29(22-24-30)28-19-16-14-17-20-28/h14,16-17,19-26H,2-13,15,18H2,1H3.
What are the key properties of 5-pentadecyl-2-(4-phenylphenyl)pyrimidine?
5-pentadecyl-2-(4-phenylphenyl)pyrimidine has a molecular weight of 442.69 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentadecyl-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 140591488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).