5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine

C22H28N2O — CID 19984996

IUPAC5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
SMILESCCCCCCCc1cnc(C#Cc2ccc(OCCC)cc2)nc1
InChIInChI=1S/C22H28N2O/c1-3-5-6-7-8-9-20-17-23-22(24-18-20)15-12-19-10-13-21(14-11-19)25-16-4-2/h10-11,13-14,17-18H,3-9,16H2,1-2H3
InChIKeyOYTKCGIEEUXFSZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.18
Rot. Bonds9

About 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine

5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine (PubChem CID 19984996) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
PubChem CID19984996
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
SMILESCCCCCCCc1cnc(C#Cc2ccc(OCCC)cc2)nc1
InChIInChI=1S/C22H28N2O/c1-3-5-6-7-8-9-20-17-23-22(24-18-20)15-12-19-10-13-21(14-11-19)25-16-4-2/h10-11,13-14,17-18H,3-9,16H2,1-2H3
InChIKeyOYTKCGIEEUXFSZ-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

2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 173394628
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The IUPAC name of 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine (CID 19984996) is 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine is CCCCCCCc1cnc(C#Cc2ccc(OCCC)cc2)nc1.
What is the InChIKey of 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The InChIKey is OYTKCGIEEUXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-3-5-6-7-8-9-20-17-23-22(24-18-20)15-12-19-10-13-21(14-11-19)25-16-4-2/h10-11,13-14,17-18H,3-9,16H2,1-2H3.
What are the key properties of 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine 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 5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 19984996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).