2-(4-dodecylphenyl)-5-pentadecylpyrimidine

C37H62N2 — CID 139803541

IUPAC2-(4-dodecylphenyl)-5-pentadecylpyrimidine
SMILESCCCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCCCCC)cc2)nc1
InChIInChI=1S/C37H62N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35-32-38-37(39-33-35)36-30-28-34(29-31-36)26-24-22-20-18-14-12-10-8-6-4-2/h28-33H,3-27H2,1-2H3
InChIKeyBZVYKIXYMJRYII-UHFFFAOYSA-N
MW534.92 g/mol
LogP12.24
Rot. Bonds26

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

2-(4-dodecylphenyl)-5-pentadecylpyrimidine (PubChem CID 139803541) has the molecular formula C37H62N2 and a molecular weight of 534.92 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)-5-pentadecylpyrimidine.

Molecular Properties

Compound Name2-(4-dodecylphenyl)-5-pentadecylpyrimidine
PubChem CID139803541
Molecular FormulaC37H62N2
Molecular Weight534.92 g/mol
Exact Mass534.49
IUPAC Name2-(4-dodecylphenyl)-5-pentadecylpyrimidine
SMILESCCCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCCCCC)cc2)nc1
InChIInChI=1S/C37H62N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35-32-38-37(39-33-35)36-30-28-34(29-31-36)26-24-22-20-18-14-12-10-8-6-4-2/h28-33H,3-27H2,1-2H3
InChIKeyBZVYKIXYMJRYII-UHFFFAOYSA-N
XLogP12.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-dodecylphenyl)-5-pentadecylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
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-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-dodecylphenyl)-5-pentadecylpyrimidine?
The IUPAC name of 2-(4-dodecylphenyl)-5-pentadecylpyrimidine (CID 139803541) is 2-(4-dodecylphenyl)-5-pentadecylpyrimidine.
What is the SMILES notation for 2-(4-dodecylphenyl)-5-pentadecylpyrimidine?
The canonical SMILES for 2-(4-dodecylphenyl)-5-pentadecylpyrimidine is CCCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCCCCC)cc2)nc1.
What is the InChIKey of 2-(4-dodecylphenyl)-5-pentadecylpyrimidine?
The InChIKey is BZVYKIXYMJRYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35-32-38-37(39-33-35)36-30-28-34(29-31-36)26-24-22-20-18-14-12-10-8-6-4-2/h28-33H,3-27H2,1-2H3.
What are the key properties of 2-(4-dodecylphenyl)-5-pentadecylpyrimidine?
2-(4-dodecylphenyl)-5-pentadecylpyrimidine has a molecular weight of 534.92 g/mol, XLogP of 12.24, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)-5-pentadecylpyrimidine is sourced from PubChem (CID 139803541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).