2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine

C33H54N2 — CID 139803447

IUPAC2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C33H54N2/c1-4-6-7-8-9-10-11-16-19-22-31-27-34-33(35-28-31)32-25-23-30(24-26-32)21-18-15-13-12-14-17-20-29(3)5-2/h23-29H,4-22H2,1-3H3
InChIKeyVPLZOQNXXJWOSO-UHFFFAOYSA-N
MW478.81 g/mol
LogP10.54
Rot. Bonds21

About 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine

2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine (PubChem CID 139803447) has the molecular formula C33H54N2 and a molecular weight of 478.81 g/mol. Its IUPAC name is 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine.

Molecular Properties

Compound Name2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
PubChem CID139803447
Molecular FormulaC33H54N2
Molecular Weight478.81 g/mol
Exact Mass478.43
IUPAC Name2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C33H54N2/c1-4-6-7-8-9-10-11-16-19-22-31-27-34-33(35-28-31)32-25-23-30(24-26-32)21-18-15-13-12-14-17-20-29(3)5-2/h23-29H,4-22H2,1-3H3
InChIKeyVPLZOQNXXJWOSO-UHFFFAOYSA-N
XLogP10.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 510.54
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-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
CID 139803510
5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
CID 139803508
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(7-methylnonyl)phenyl]-5-tridecylpyrimidine
CID 139803411
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505
5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803494
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine?
The IUPAC name of 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine (CID 139803447) is 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine.
What is the SMILES notation for 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine?
The canonical SMILES for 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine is CCCCCCCCCCCc1cnc(-c2ccc(CCCCCCCCC(C)CC)cc2)nc1.
What is the InChIKey of 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine?
The InChIKey is VPLZOQNXXJWOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N2/c1-4-6-7-8-9-10-11-16-19-22-31-27-34-33(35-28-31)32-25-23-30(24-26-32)21-18-15-13-12-14-17-20-29(3)5-2/h23-29H,4-22H2,1-3H3.
What are the key properties of 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine?
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine has a molecular weight of 478.81 g/mol, XLogP of 10.54, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine is sourced from PubChem (CID 139803447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).