2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine

C27H42N2 — CID 139803492

IUPAC2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)C)cn2)cc1
InChIInChI=1S/C27H42N2/c1-4-5-6-12-15-24-17-19-26(20-18-24)27-28-21-25(22-29-27)16-13-10-8-7-9-11-14-23(2)3/h17-23H,4-16H2,1-3H3
InChIKeySLBGGIVEYWPXIO-UHFFFAOYSA-N
MW394.65 g/mol
LogP8.20
Rot. Bonds15

About 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine

2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine (PubChem CID 139803492) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine.

Molecular Properties

Compound Name2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
PubChem CID139803492
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)C)cn2)cc1
InChIInChI=1S/C27H42N2/c1-4-5-6-12-15-24-17-19-26(20-18-24)27-28-21-25(22-29-27)16-13-10-8-7-9-11-14-23(2)3/h17-23H,4-16H2,1-3H3
InChIKeySLBGGIVEYWPXIO-UHFFFAOYSA-N
XLogP8.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 58.20
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
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
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
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine?
The IUPAC name of 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine (CID 139803492) is 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine.
What is the SMILES notation for 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine?
The canonical SMILES for 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine is CCCCCCc1ccc(-c2ncc(CCCCCCCCC(C)C)cn2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine?
The InChIKey is SLBGGIVEYWPXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2/c1-4-5-6-12-15-24-17-19-26(20-18-24)27-28-21-25(22-29-27)16-13-10-8-7-9-11-14-23(2)3/h17-23H,4-16H2,1-3H3.
What are the key properties of 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine?
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine has a molecular weight of 394.65 g/mol, XLogP of 8.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine is sourced from PubChem (CID 139803492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).