5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine

C26H40N2 — CID 139626601

IUPAC5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(CCCCCCCC(C)C)cc2)nc1
InChIInChI=1S/C26H40N2/c1-4-5-6-11-15-24-20-27-26(28-21-24)25-18-16-23(17-19-25)14-12-9-7-8-10-13-22(2)3/h16-22H,4-15H2,1-3H3
InChIKeyXKOUDMKTRVKMNS-UHFFFAOYSA-N
MW380.62 g/mol
LogP7.81
Rot. Bonds14

About 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine

5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine (PubChem CID 139626601) has the molecular formula C26H40N2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
PubChem CID139626601
Molecular FormulaC26H40N2
Molecular Weight380.62 g/mol
Exact Mass380.32
IUPAC Name5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(CCCCCCCC(C)C)cc2)nc1
InChIInChI=1S/C26H40N2/c1-4-5-6-11-15-24-20-27-26(28-21-24)25-18-16-23(17-19-25)14-12-9-7-8-10-13-22(2)3/h16-22H,4-15H2,1-3H3
InChIKeyXKOUDMKTRVKMNS-UHFFFAOYSA-N
XLogP7.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.81
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

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
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 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine (CID 139626601) is 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine is CCCCCCc1cnc(-c2ccc(CCCCCCCC(C)C)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine?
The InChIKey is XKOUDMKTRVKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2/c1-4-5-6-11-15-24-20-27-26(28-21-24)25-18-16-23(17-19-25)14-12-9-7-8-10-13-22(2)3/h16-22H,4-15H2,1-3H3.
What are the key properties of 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine?
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine has a molecular weight of 380.62 g/mol, XLogP of 7.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine is sourced from PubChem (CID 139626601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).