2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine

C31H50N2 — CID 139803505

IUPAC2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
SMILESCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCC(C)C)cc2)nc1
InChIInChI=1S/C31H50N2/c1-4-5-6-7-8-9-10-11-12-13-16-20-29-25-32-31(33-26-29)30-23-21-28(22-24-30)19-17-14-15-18-27(2)3/h21-27H,4-20H2,1-3H3
InChIKeyZPLJTFSGEYLIHJ-UHFFFAOYSA-N
MW450.76 g/mol
LogP9.76
Rot. Bonds19

About 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine

2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine (PubChem CID 139803505) has the molecular formula C31H50N2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine.

Molecular Properties

Compound Name2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
PubChem CID139803505
Molecular FormulaC31H50N2
Molecular Weight450.76 g/mol
Exact Mass450.40
IUPAC Name2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
SMILESCCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCC(C)C)cc2)nc1
InChIInChI=1S/C31H50N2/c1-4-5-6-7-8-9-10-11-12-13-16-20-29-25-32-31(33-26-29)30-23-21-28(22-24-30)19-17-14-15-18-27(2)3/h21-27H,4-20H2,1-3H3
InChIKeyZPLJTFSGEYLIHJ-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-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
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
5-(9-methyldecyl)-2-[4-(9-methyldecyl)phenyl]pyrimidine
CID 139601485
2-[4-(7-methylnonyl)phenyl]-5-tridecylpyrimidine
CID 139803411
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
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine?
The IUPAC name of 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine (CID 139803505) is 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine.
What is the SMILES notation for 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine?
The canonical SMILES for 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine is CCCCCCCCCCCCCc1cnc(-c2ccc(CCCCCC(C)C)cc2)nc1.
What is the InChIKey of 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine?
The InChIKey is ZPLJTFSGEYLIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2/c1-4-5-6-7-8-9-10-11-12-13-16-20-29-25-32-31(33-26-29)30-23-21-28(22-24-30)19-17-14-15-18-27(2)3/h21-27H,4-20H2,1-3H3.
What are the key properties of 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine?
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine 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 2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine is sourced from PubChem (CID 139803505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).