2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine

C32H51FN2O — CID 18697310

IUPAC2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(C)CCCCC)cc2)nc1
InChIInChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-13-15-17-28-24-34-32(35-25-28)29-19-22-31(23-20-29)36-26-30(33)21-18-27(3)16-14-7-5-2/h19-20,22-25,27,30H,4-18,21,26H2,1-3H3
InChIKeyOKARCROTSDPFGE-UHFFFAOYSA-N
MW498.77 g/mol
LogP9.93
Rot. Bonds21

About 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine

2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine (PubChem CID 18697310) has the molecular formula C32H51FN2O and a molecular weight of 498.77 g/mol. Its IUPAC name is 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
PubChem CID18697310
Molecular FormulaC32H51FN2O
Molecular Weight498.77 g/mol
Exact Mass498.40
IUPAC Name2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(C)CCCCC)cc2)nc1
InChIInChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-13-15-17-28-24-34-32(35-25-28)29-19-22-31(23-20-29)36-26-30(33)21-18-27(3)16-14-7-5-2/h19-20,22-25,27,30H,4-18,21,26H2,1-3H3
InChIKeyOKARCROTSDPFGE-UHFFFAOYSA-N
XLogP9.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine 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-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
CID 18697345
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine?
The IUPAC name of 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine (CID 18697310) is 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine.
What is the SMILES notation for 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine?
The canonical SMILES for 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine is CCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(C)CCCCC)cc2)nc1.
What is the InChIKey of 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine?
The InChIKey is OKARCROTSDPFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-13-15-17-28-24-34-32(35-25-28)29-19-22-31(23-20-29)36-26-30(33)21-18-27(3)16-14-7-5-2/h19-20,22-25,27,30H,4-18,21,26H2,1-3H3.
What are the key properties of 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine?
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine has a molecular weight of 498.77 g/mol, XLogP of 9.93, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine is sourced from PubChem (CID 18697310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).