5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine

C31H42N2 — CID 19992784

IUPAC5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(CCc3ccc(CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C31H42N2/c1-3-5-7-9-11-13-29-24-32-31(33-25-29)30-22-20-28(21-23-30)19-18-27-16-14-26(15-17-27)12-10-8-6-4-2/h14-17,20-25H,3-13,18-19H2,1-2H3
InChIKeyNPANEGKGZOJMFL-UHFFFAOYSA-N
MW442.69 g/mol
LogP8.56
Rot. Bonds15

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

5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine (PubChem CID 19992784) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
PubChem CID19992784
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(CCc3ccc(CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C31H42N2/c1-3-5-7-9-11-13-29-24-32-31(33-25-29)30-22-20-28(21-23-30)19-18-27-16-14-26(15-17-27)12-10-8-6-4-2/h14-17,20-25H,3-13,18-19H2,1-2H3
InChIKeyNPANEGKGZOJMFL-UHFFFAOYSA-N
XLogP8.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 58.56
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-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
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-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-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine?
The IUPAC name of 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine (CID 19992784) is 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine.
What is the SMILES notation for 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine?
The canonical SMILES for 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine is CCCCCCCc1cnc(-c2ccc(CCc3ccc(CCCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine?
The InChIKey is NPANEGKGZOJMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-3-5-7-9-11-13-29-24-32-31(33-25-29)30-22-20-28(21-23-30)19-18-27-16-14-26(15-17-27)12-10-8-6-4-2/h14-17,20-25H,3-13,18-19H2,1-2H3.
What are the key properties of 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine?
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine has a molecular weight of 442.69 g/mol, XLogP of 8.56, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine is sourced from PubChem (CID 19992784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).