5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine

C31H50N2 — CID 139803515

IUPAC5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C31H50N2/c1-4-6-7-8-9-10-11-12-16-19-28-21-23-30(24-22-28)31-32-25-29(26-33-31)20-17-14-13-15-18-27(3)5-2/h21-27H,4-20H2,1-3H3
InChIKeyCJVNJVAIGNNZNU-UHFFFAOYSA-N
MW450.76 g/mol
LogP9.76
Rot. Bonds19

About 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine

5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine (PubChem CID 139803515) has the molecular formula C31H50N2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
PubChem CID139803515
Molecular FormulaC31H50N2
Molecular Weight450.76 g/mol
Exact Mass450.40
IUPAC Name5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C31H50N2/c1-4-6-7-8-9-10-11-12-16-19-28-21-23-30(24-22-28)31-32-25-29(26-33-31)20-17-14-13-15-18-27(3)5-2/h21-27H,4-20H2,1-3H3
InChIKeyCJVNJVAIGNNZNU-UHFFFAOYSA-N
XLogP9.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 59.76
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
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-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine?
The IUPAC name of 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine (CID 139803515) is 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine.
What is the SMILES notation for 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine?
The canonical SMILES for 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine is CCCCCCCCCCCc1ccc(-c2ncc(CCCCCCC(C)CC)cn2)cc1.
What is the InChIKey of 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine?
The InChIKey is CJVNJVAIGNNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2/c1-4-6-7-8-9-10-11-12-16-19-28-21-23-30(24-22-28)31-32-25-29(26-33-31)20-17-14-13-15-18-27(3)5-2/h21-27H,4-20H2,1-3H3.
What are the key properties of 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine?
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine has a molecular weight of 450.76 g/mol, XLogP of 9.76, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine is sourced from PubChem (CID 139803515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).