2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine

C29H45FN2O2 — CID 19105702

IUPAC2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(OCCC(F)CCCCCCCC)cc2)nc1
InChIInChI=1S/C29H45FN2O2/c1-3-5-7-9-11-13-15-26(30)20-22-34-27-18-16-25(17-19-27)29-31-23-28(24-32-29)33-21-14-12-10-8-6-4-2/h16-19,23-24,26H,3-15,20-22H2,1-2H3
InChIKeyFQYWACZCIQXCJP-UHFFFAOYSA-N
MW472.69 g/mol
LogP8.74
Rot. Bonds20

About 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine

2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine (PubChem CID 19105702) has the molecular formula C29H45FN2O2 and a molecular weight of 472.69 g/mol. Its IUPAC name is 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine.

Molecular Properties

Compound Name2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
PubChem CID19105702
Molecular FormulaC29H45FN2O2
Molecular Weight472.69 g/mol
Exact Mass472.35
IUPAC Name2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(OCCC(F)CCCCCCCC)cc2)nc1
InChIInChI=1S/C29H45FN2O2/c1-3-5-7-9-11-13-15-26(30)20-22-34-27-18-16-25(17-19-27)29-31-23-28(24-32-29)33-21-14-12-10-8-6-4-2/h16-19,23-24,26H,3-15,20-22H2,1-2H3
InChIKeyFQYWACZCIQXCJP-UHFFFAOYSA-N
XLogP8.74
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(3-fluoroundecoxy)phenyl]-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

2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 139808152
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine?
The IUPAC name of 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine (CID 19105702) is 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine.
What is the SMILES notation for 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine?
The canonical SMILES for 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine is CCCCCCCCOc1cnc(-c2ccc(OCCC(F)CCCCCCCC)cc2)nc1.
What is the InChIKey of 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine?
The InChIKey is FQYWACZCIQXCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN2O2/c1-3-5-7-9-11-13-15-26(30)20-22-34-27-18-16-25(17-19-27)29-31-23-28(24-32-29)33-21-14-12-10-8-6-4-2/h16-19,23-24,26H,3-15,20-22H2,1-2H3.
What are the key properties of 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine?
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine has a molecular weight of 472.69 g/mol, XLogP of 8.74, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine is sourced from PubChem (CID 19105702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).