5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine

C27H41FN2O — CID 54434508

IUPAC5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCC[C@@H](F)CCCC)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-5-7-8-9-10-11-12-13-23-21-29-27(30-22-23)24-15-17-26(18-16-24)31-20-19-25(28)14-6-4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3/t25-/m0/s1
InChIKeyWJUHHVWUBVMQEF-VWLOTQADSA-N
MW428.64 g/mol
LogP8.12
Rot. Bonds17

About 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine

5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine (PubChem CID 54434508) has the molecular formula C27H41FN2O and a molecular weight of 428.64 g/mol. Its IUPAC name is 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
PubChem CID54434508
Molecular FormulaC27H41FN2O
Molecular Weight428.64 g/mol
Exact Mass428.32
IUPAC Name5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCC[C@@H](F)CCCC)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-5-7-8-9-10-11-12-13-23-21-29-27(30-22-23)24-15-17-26(18-16-24)31-20-19-25(28)14-6-4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3/t25-/m0/s1
InChIKeyWJUHHVWUBVMQEF-VWLOTQADSA-N
XLogP8.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 58.12
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-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
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
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine (CID 54434508) is 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(OCC[C@@H](F)CCCC)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine?
The InChIKey is WJUHHVWUBVMQEF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H41FN2O/c1-3-5-7-8-9-10-11-12-13-23-21-29-27(30-22-23)24-15-17-26(18-16-24)31-20-19-25(28)14-6-4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3/t25-/m0/s1.
What are the key properties of 5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine?
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine has a molecular weight of 428.64 g/mol, XLogP of 8.12, 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-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine is sourced from PubChem (CID 54434508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).