5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine

C27H40F2N2O — CID 18697305

IUPAC5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(F)CC)cc2)nc1
InChIInChI=1S/C27H40F2N2O/c1-3-5-6-7-8-9-10-11-12-22-19-30-27(31-20-22)23-13-17-26(18-14-23)32-21-25(29)16-15-24(28)4-2/h13-14,17-20,24-25H,3-12,15-16,21H2,1-2H3
InChIKeyKWUOLFGXZHKOOO-UHFFFAOYSA-N
MW446.63 g/mol
LogP8.07
Rot. Bonds17

About 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine

5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine (PubChem CID 18697305) has the molecular formula C27H40F2N2O and a molecular weight of 446.63 g/mol. Its IUPAC name is 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
PubChem CID18697305
Molecular FormulaC27H40F2N2O
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(F)CC)cc2)nc1
InChIInChI=1S/C27H40F2N2O/c1-3-5-6-7-8-9-10-11-12-22-19-30-27(31-20-22)23-13-17-26(18-14-23)32-21-25(29)16-15-24(28)4-2/h13-14,17-20,24-25H,3-12,15-16,21H2,1-2H3
InChIKeyKWUOLFGXZHKOOO-UHFFFAOYSA-N
XLogP8.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine 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-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
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
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine (CID 18697305) is 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(OCC(F)CCC(F)CC)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine?
The InChIKey is KWUOLFGXZHKOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N2O/c1-3-5-6-7-8-9-10-11-12-22-19-30-27(31-20-22)23-13-17-26(18-14-23)32-21-25(29)16-15-24(28)4-2/h13-14,17-20,24-25H,3-12,15-16,21H2,1-2H3.
What are the key properties of 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine?
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine has a molecular weight of 446.63 g/mol, XLogP of 8.07, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine is sourced from PubChem (CID 18697305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).