2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine

C28H38N4 — CID 102295566

IUPAC2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3cnc(CCCCCCC)nc3)cc2)nc1
InChIInChI=1S/C28H38N4/c1-3-5-7-9-11-13-23-19-31-28(32-20-23)25-17-15-24(16-18-25)26-21-29-27(30-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyQLGXGEBIPBHVBD-UHFFFAOYSA-N
MW430.64 g/mol
LogP7.63
Rot. Bonds14

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

2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine (PubChem CID 102295566) has the molecular formula C28H38N4 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
PubChem CID102295566
Molecular FormulaC28H38N4
Molecular Weight430.64 g/mol
Exact Mass430.31
IUPAC Name2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3cnc(CCCCCCC)nc3)cc2)nc1
InChIInChI=1S/C28H38N4/c1-3-5-7-9-11-13-23-19-31-28(32-20-23)25-17-15-24(16-18-25)26-21-29-27(30-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyQLGXGEBIPBHVBD-UHFFFAOYSA-N
XLogP7.63
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
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-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine (CID 102295566) is 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine is CCCCCCCc1cnc(-c2ccc(-c3cnc(CCCCCCC)nc3)cc2)nc1.
What is the InChIKey of 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine?
The InChIKey is QLGXGEBIPBHVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4/c1-3-5-7-9-11-13-23-19-31-28(32-20-23)25-17-15-24(16-18-25)26-21-29-27(30-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3.
What are the key properties of 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine?
2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine has a molecular weight of 430.64 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 102295566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).