5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine

C33H54N2 — CID 139803495

IUPAC5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C33H54N2/c1-4-6-7-8-9-10-11-15-18-21-30-23-25-32(26-24-30)33-34-27-31(28-35-33)22-19-16-13-12-14-17-20-29(3)5-2/h23-29H,4-22H2,1-3H3
InChIKeyHIZSFRXVZVJEPH-UHFFFAOYSA-N
MW478.81 g/mol
LogP10.54
Rot. Bonds21

About 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine

5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine (PubChem CID 139803495) has the molecular formula C33H54N2 and a molecular weight of 478.81 g/mol. Its IUPAC name is 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
PubChem CID139803495
Molecular FormulaC33H54N2
Molecular Weight478.81 g/mol
Exact Mass478.43
IUPAC Name5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C33H54N2/c1-4-6-7-8-9-10-11-15-18-21-30-23-25-32(26-24-30)33-34-27-31(28-35-33)22-19-16-13-12-14-17-20-29(3)5-2/h23-29H,4-22H2,1-3H3
InChIKeyHIZSFRXVZVJEPH-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-(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-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447
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 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine?
The IUPAC name of 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine (CID 139803495) is 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine.
What is the SMILES notation for 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine?
The canonical SMILES for 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine is CCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)CC)cn2)cc1.
What is the InChIKey of 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine?
The InChIKey is HIZSFRXVZVJEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N2/c1-4-6-7-8-9-10-11-15-18-21-30-23-25-32(26-24-30)33-34-27-31(28-35-33)22-19-16-13-12-14-17-20-29(3)5-2/h23-29H,4-22H2,1-3H3.
What are the key properties of 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine?
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine 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 5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine is sourced from PubChem (CID 139803495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).