2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine

C22H28N2O — CID 19985127

IUPAC2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
SMILESCCCCCOc1ccc(C#Cc2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C22H28N2O/c1-3-5-7-9-20-17-23-22(24-18-20)15-12-19-10-13-21(14-11-19)25-16-8-6-4-2/h10-11,13-14,17-18H,3-9,16H2,1-2H3
InChIKeyJLWBAMSABUHYCE-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.18
Rot. Bonds9

About 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine

2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine (PubChem CID 19985127) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
PubChem CID19985127
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
SMILESCCCCCOc1ccc(C#Cc2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C22H28N2O/c1-3-5-7-9-20-17-23-22(24-18-20)15-12-19-10-13-21(14-11-19)25-16-8-6-4-2/h10-11,13-14,17-18H,3-9,16H2,1-2H3
InChIKeyJLWBAMSABUHYCE-UHFFFAOYSA-N
XLogP5.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.18
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

5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984996
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine?
The IUPAC name of 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine (CID 19985127) is 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine is CCCCCOc1ccc(C#Cc2ncc(CCCCC)cn2)cc1.
What is the InChIKey of 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine?
The InChIKey is JLWBAMSABUHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-3-5-7-9-20-17-23-22(24-18-20)15-12-19-10-13-21(14-11-19)25-16-8-6-4-2/h10-11,13-14,17-18H,3-9,16H2,1-2H3.
What are the key properties of 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine?
2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine has a molecular weight of 336.48 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine is sourced from PubChem (CID 19985127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).