2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine

C26H32N2O — CID 19050502

IUPAC2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
SMILESCCCCC#Cc1ccc(C#Cc2ncc(OCCCCCCCC)cn2)cc1
InChIInChI=1S/C26H32N2O/c1-3-5-7-9-10-12-20-29-25-21-27-26(28-22-25)19-18-24-16-14-23(15-17-24)13-11-8-6-4-2/h14-17,21-22H,3-10,12,20H2,1-2H3
InChIKeyQVPNFNIWDWEFLO-UHFFFAOYSA-N
MW388.56 g/mol
LogP6.16
Rot. Bonds10

About 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine

2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine (PubChem CID 19050502) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine.

Molecular Properties

Compound Name2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
PubChem CID19050502
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
SMILESCCCCC#Cc1ccc(C#Cc2ncc(OCCCCCCCC)cn2)cc1
InChIInChI=1S/C26H32N2O/c1-3-5-7-9-10-12-20-29-25-21-27-26(28-22-25)19-18-24-16-14-23(15-17-24)13-11-8-6-4-2/h14-17,21-22H,3-10,12,20H2,1-2H3
InChIKeyQVPNFNIWDWEFLO-UHFFFAOYSA-N
XLogP6.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.16
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-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine 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

1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
5-hexoxy-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984266
2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984996
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
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
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine?
The IUPAC name of 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine (CID 19050502) is 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine.
What is the SMILES notation for 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine?
The canonical SMILES for 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine is CCCCC#Cc1ccc(C#Cc2ncc(OCCCCCCCC)cn2)cc1.
What is the InChIKey of 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine?
The InChIKey is QVPNFNIWDWEFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O/c1-3-5-7-9-10-12-20-29-25-21-27-26(28-22-25)19-18-24-16-14-23(15-17-24)13-11-8-6-4-2/h14-17,21-22H,3-10,12,20H2,1-2H3.
What are the key properties of 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine?
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine has a molecular weight of 388.56 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine is sourced from PubChem (CID 19050502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).