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

C29H45FN2O — CID 19380695

IUPAC5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCC)cc2)nc1
InChIInChI=1S/C29H45FN2O/c1-3-5-7-8-9-10-11-12-13-14-15-25-23-31-29(32-24-25)26-17-19-28(20-18-26)33-22-21-27(30)16-6-4-2/h17-20,23-24,27H,3-16,21-22H2,1-2H3
InChIKeyYYVNGVTWLJREIQ-UHFFFAOYSA-N
MW456.69 g/mol
LogP8.90
Rot. Bonds19

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

5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine (PubChem CID 19380695) has the molecular formula C29H45FN2O and a molecular weight of 456.69 g/mol. Its IUPAC name is 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
PubChem CID19380695
Molecular FormulaC29H45FN2O
Molecular Weight456.69 g/mol
Exact Mass456.35
IUPAC Name5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCC)cc2)nc1
InChIInChI=1S/C29H45FN2O/c1-3-5-7-8-9-10-11-12-13-14-15-25-23-31-29(32-24-25)26-17-19-28(20-18-26)33-22-21-27(30)16-6-4-2/h17-20,23-24,27H,3-16,21-22H2,1-2H3
InChIKeyYYVNGVTWLJREIQ-UHFFFAOYSA-N
XLogP8.90
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 58.90
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-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
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-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine?
The IUPAC name of 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine (CID 19380695) is 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine?
The canonical SMILES for 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine is CCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCC)cc2)nc1.
What is the InChIKey of 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine?
The InChIKey is YYVNGVTWLJREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN2O/c1-3-5-7-8-9-10-11-12-13-14-15-25-23-31-29(32-24-25)26-17-19-28(20-18-26)33-22-21-27(30)16-6-4-2/h17-20,23-24,27H,3-16,21-22H2,1-2H3.
What are the key properties of 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine?
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine has a molecular weight of 456.69 g/mol, XLogP of 8.90, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine is sourced from PubChem (CID 19380695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).