2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine

C27H41FN2O — CID 19380659

IUPAC2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-5-6-7-8-9-10-11-12-14-23-21-29-27(30-22-23)24-15-17-26(18-16-24)31-20-19-25(28)13-4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3
InChIKeyVMGZWPPQWOJMFT-UHFFFAOYSA-N
MW428.64 g/mol
LogP8.12
Rot. Bonds17

About 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine

2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine (PubChem CID 19380659) has the molecular formula C27H41FN2O and a molecular weight of 428.64 g/mol. Its IUPAC name is 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine.

Molecular Properties

Compound Name2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
PubChem CID19380659
Molecular FormulaC27H41FN2O
Molecular Weight428.64 g/mol
Exact Mass428.32
IUPAC Name2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-5-6-7-8-9-10-11-12-14-23-21-29-27(30-22-23)24-15-17-26(18-16-24)31-20-19-25(28)13-4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3
InChIKeyVMGZWPPQWOJMFT-UHFFFAOYSA-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

2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine?
The IUPAC name of 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine (CID 19380659) is 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine.
What is the SMILES notation for 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine?
The canonical SMILES for 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine is CCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)cc2)nc1.
What is the InChIKey of 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine?
The InChIKey is VMGZWPPQWOJMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN2O/c1-3-5-6-7-8-9-10-11-12-14-23-21-29-27(30-22-23)24-15-17-26(18-16-24)31-20-19-25(28)13-4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3.
What are the key properties of 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine?
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine 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 2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine is sourced from PubChem (CID 19380659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).