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

C35H58N2 — CID 139803508

IUPAC5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C35H58N2/c1-4-6-7-8-9-10-11-12-13-17-20-23-32-25-27-34(28-26-32)35-36-29-33(30-37-35)24-21-18-15-14-16-19-22-31(3)5-2/h25-31H,4-24H2,1-3H3
InChIKeyCQXDPTCYLKWYHY-UHFFFAOYSA-N
MW506.86 g/mol
LogP11.32
Rot. Bonds23

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

5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine (PubChem CID 139803508) has the molecular formula C35H58N2 and a molecular weight of 506.86 g/mol. Its IUPAC name is 5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
PubChem CID139803508
Molecular FormulaC35H58N2
Molecular Weight506.86 g/mol
Exact Mass506.46
IUPAC Name5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
SMILESCCCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C35H58N2/c1-4-6-7-8-9-10-11-12-13-17-20-23-32-25-27-34(28-26-32)35-36-29-33(30-37-35)24-21-18-15-14-16-19-22-31(3)5-2/h25-31H,4-24H2,1-3H3
InChIKeyCQXDPTCYLKWYHY-UHFFFAOYSA-N
XLogP11.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 511.32
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
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-tridecylphenyl)pyrimidine?
The IUPAC name of 5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine (CID 139803508) is 5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine.
What is the SMILES notation for 5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine?
The canonical SMILES for 5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine is CCCCCCCCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)CC)cn2)cc1.
What is the InChIKey of 5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine?
The InChIKey is CQXDPTCYLKWYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N2/c1-4-6-7-8-9-10-11-12-13-17-20-23-32-25-27-34(28-26-32)35-36-29-33(30-37-35)24-21-18-15-14-16-19-22-31(3)5-2/h25-31H,4-24H2,1-3H3.
What are the key properties of 5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine?
5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine has a molecular weight of 506.86 g/mol, XLogP of 11.32, 23 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-tridecylphenyl)pyrimidine is sourced from PubChem (CID 139803508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).