5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine

C28H36N2 — CID 3942905

IUPAC5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C28H36N2/c1-3-5-7-8-10-12-24-21-29-28(30-22-24)27-19-17-26(18-20-27)25-15-13-23(14-16-25)11-9-6-4-2/h13-22H,3-12H2,1-2H3
InChIKeyQYJJROFGMOETRA-UHFFFAOYSA-N
MW400.61 g/mol
LogP8.06
Rot. Bonds12

About 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine

5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine (PubChem CID 3942905) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine
PubChem CID3942905
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1
InChIInChI=1S/C28H36N2/c1-3-5-7-8-10-12-24-21-29-28(30-22-24)27-19-17-26(18-20-27)25-15-13-23(14-16-25)11-9-6-4-2/h13-22H,3-12H2,1-2H3
InChIKeyQYJJROFGMOETRA-UHFFFAOYSA-N
XLogP8.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 58.06
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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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The IUPAC name of 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine (CID 3942905) is 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
The InChIKey is QYJJROFGMOETRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c1-3-5-7-8-10-12-24-21-29-28(30-22-24)27-19-17-26(18-20-27)25-15-13-23(14-16-25)11-9-6-4-2/h13-22H,3-12H2,1-2H3.
What are the key properties of 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine?
5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine has a molecular weight of 400.61 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[4-(4-pentylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 3942905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).