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

C20H24N2O — CID 19983882

IUPAC2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
SMILESCCCCCOc1ccc(C#Cc2ncc(CCC)cn2)cc1
InChIInChI=1S/C20H24N2O/c1-3-5-6-14-23-19-11-8-17(9-12-19)10-13-20-21-15-18(7-4-2)16-22-20/h8-9,11-12,15-16H,3-7,14H2,1-2H3
InChIKeyRKBSOOSZOAOCON-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.40
Rot. Bonds7

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

2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine (PubChem CID 19983882) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
PubChem CID19983882
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
SMILESCCCCCOc1ccc(C#Cc2ncc(CCC)cn2)cc1
InChIInChI=1S/C20H24N2O/c1-3-5-6-14-23-19-11-8-17(9-12-19)10-13-20-21-15-18(7-4-2)16-22-20/h8-9,11-12,15-16H,3-7,14H2,1-2H3
InChIKeyRKBSOOSZOAOCON-UHFFFAOYSA-N
XLogP4.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.40
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'}

Analyze 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984996
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-nonoxy-4-propylbenzene
CID 118632119
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
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
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
CID 19765873
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine?
The IUPAC name of 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine (CID 19983882) is 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine?
The canonical SMILES for 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine is CCCCCOc1ccc(C#Cc2ncc(CCC)cn2)cc1.
What is the InChIKey of 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine?
The InChIKey is RKBSOOSZOAOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-3-5-6-14-23-19-11-8-17(9-12-19)10-13-20-21-15-18(7-4-2)16-22-20/h8-9,11-12,15-16H,3-7,14H2,1-2H3.
What are the key properties of 2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine?
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine has a molecular weight of 308.43 g/mol, XLogP of 4.40, 7 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-propylpyrimidine is sourced from PubChem (CID 19983882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).