2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine

C24H24N2O — CID 154606974

IUPAC2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine
SMILESC#CC#CC#COc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C24H24N2O/c1-3-5-7-9-10-11-13-21-19-25-24(26-20-21)22-14-16-23(17-15-22)27-18-12-8-6-4-2/h2,14-17,19-20H,3,5,7,9-11,13H2,1H3
InChIKeyQSIWKHKIOJCBRI-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.02
Rot. Bonds9

About 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine

2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine (PubChem CID 154606974) has the molecular formula C24H24N2O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine.

Molecular Properties

Compound Name2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine
PubChem CID154606974
Molecular FormulaC24H24N2O
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine
SMILESC#CC#CC#COc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C24H24N2O/c1-3-5-7-9-10-11-13-21-19-25-24(26-20-21)22-14-16-23(17-15-22)27-18-12-8-6-4-2/h2,14-17,19-20H,3,5,7,9-11,13H2,1H3
InChIKeyQSIWKHKIOJCBRI-UHFFFAOYSA-N
XLogP5.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
CID 121385878
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine?
The IUPAC name of 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine (CID 154606974) is 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine.
What is the SMILES notation for 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine?
The canonical SMILES for 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine is C#CC#CC#COc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.
What is the InChIKey of 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine?
The InChIKey is QSIWKHKIOJCBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O/c1-3-5-7-9-10-11-13-21-19-25-24(26-20-21)22-14-16-23(17-15-22)27-18-12-8-6-4-2/h2,14-17,19-20H,3,5,7,9-11,13H2,1H3.
What are the key properties of 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine?
2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine has a molecular weight of 356.47 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexa-1,3,5-triynoxyphenyl)-5-octylpyrimidine is sourced from PubChem (CID 154606974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).