2-(4-decylphenyl)-5-pentadecylpyrimidine

C35H58N2 — CID 139803474

IUPAC2-(4-decylphenyl)-5-pentadecylpyrimidine
SMILESCCCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCCC)cc2)nc1
InChIInChI=1S/C35H58N2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33-30-36-35(37-31-33)34-28-26-32(27-29-34)24-22-20-18-12-10-8-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyKHRJVKURKKLQAD-UHFFFAOYSA-N
MW506.86 g/mol
LogP11.46
Rot. Bonds24

About 2-(4-decylphenyl)-5-pentadecylpyrimidine

2-(4-decylphenyl)-5-pentadecylpyrimidine (PubChem CID 139803474) has the molecular formula C35H58N2 and a molecular weight of 506.86 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-pentadecylpyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-pentadecylpyrimidine
PubChem CID139803474
Molecular FormulaC35H58N2
Molecular Weight506.86 g/mol
Exact Mass506.46
IUPAC Name2-(4-decylphenyl)-5-pentadecylpyrimidine
SMILESCCCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCCC)cc2)nc1
InChIInChI=1S/C35H58N2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33-30-36-35(37-31-33)34-28-26-32(27-29-34)24-22-20-18-12-10-8-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyKHRJVKURKKLQAD-UHFFFAOYSA-N
XLogP11.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 511.46
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
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 2-(4-decylphenyl)-5-pentadecylpyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-pentadecylpyrimidine (CID 139803474) is 2-(4-decylphenyl)-5-pentadecylpyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-pentadecylpyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-pentadecylpyrimidine is CCCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCCC)cc2)nc1.
What is the InChIKey of 2-(4-decylphenyl)-5-pentadecylpyrimidine?
The InChIKey is KHRJVKURKKLQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-33-30-36-35(37-31-33)34-28-26-32(27-29-34)24-22-20-18-12-10-8-6-4-2/h26-31H,3-25H2,1-2H3.
What are the key properties of 2-(4-decylphenyl)-5-pentadecylpyrimidine?
2-(4-decylphenyl)-5-pentadecylpyrimidine has a molecular weight of 506.86 g/mol, XLogP of 11.46, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-pentadecylpyrimidine is sourced from PubChem (CID 139803474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).