2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine

C26H24N2O2 — CID 19984854

IUPAC2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
SMILESCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCC)cc3)nc2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-17-29-24-12-7-21(8-13-24)5-6-23-19-27-26(28-20-23)16-11-22-9-14-25(15-10-22)30-18-4-2/h7-10,12-15,19-20H,3-4,17-18H2,1-2H3
InChIKeyGYROLXLNFHYPOT-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.85
Rot. Bonds6

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

2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine (PubChem CID 19984854) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
PubChem CID19984854
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
SMILESCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCC)cc3)nc2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-17-29-24-12-7-21(8-13-24)5-6-23-19-27-26(28-20-23)16-11-22-9-14-25(15-10-22)30-18-4-2/h7-10,12-15,19-20H,3-4,17-18H2,1-2H3
InChIKeyGYROLXLNFHYPOT-UHFFFAOYSA-N
XLogP4.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-pentylpyrimidine
CID 19985127
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
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-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
CID 19765873
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
3-[2-(4-propoxyphenyl)ethynyl]aniline
CID 62802758

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The IUPAC name of 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine (CID 19984854) is 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The canonical SMILES for 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine is CCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCC)cc3)nc2)cc1.
What is the InChIKey of 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The InChIKey is GYROLXLNFHYPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-17-29-24-12-7-21(8-13-24)5-6-23-19-27-26(28-20-23)16-11-22-9-14-25(15-10-22)30-18-4-2/h7-10,12-15,19-20H,3-4,17-18H2,1-2H3.
What are the key properties of 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine?
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine has a molecular weight of 396.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 19984854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).