5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine

C27H32F2N2O — CID 19436440

IUPAC5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)nc1
InChIInChI=1S/C27H32F2N2O/c1-2-3-4-5-6-7-8-9-10-21-19-30-26(31-20-21)24-13-11-22(12-14-24)23-15-17-25(18-16-23)32-27(28)29/h11-20,27H,2-10H2,1H3
InChIKeyGDFLSYAWQLUAHF-UHFFFAOYSA-N
MW438.56 g/mol
LogP8.10
Rot. Bonds13

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

5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine (PubChem CID 19436440) has the molecular formula C27H32F2N2O and a molecular weight of 438.56 g/mol. Its IUPAC name is 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
PubChem CID19436440
Molecular FormulaC27H32F2N2O
Molecular Weight438.56 g/mol
Exact Mass438.25
IUPAC Name5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)nc1
InChIInChI=1S/C27H32F2N2O/c1-2-3-4-5-6-7-8-9-10-21-19-30-26(31-20-21)24-13-11-22(12-14-24)23-15-17-25(18-16-23)32-27(28)29/h11-20,27H,2-10H2,1H3
InChIKeyGDFLSYAWQLUAHF-UHFFFAOYSA-N
XLogP8.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine
CID 19436252
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-[4-(difluoromethoxy)phenyl]phenyl]-5-ethylpyrimidine
CID 15114080
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine
CID 150635255
5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
CID 88635473
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine (CID 19436440) is 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine?
The InChIKey is GDFLSYAWQLUAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O/c1-2-3-4-5-6-7-8-9-10-21-19-30-26(31-20-21)24-13-11-22(12-14-24)23-15-17-25(18-16-23)32-27(28)29/h11-20,27H,2-10H2,1H3.
What are the key properties of 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine?
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine has a molecular weight of 438.56 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 19436440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).