5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine

C32H51FN2O — CID 18697378

IUPAC5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CC(C)CCCCC)cc2)nc1
InChIInChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-13-14-16-18-28-24-34-32(35-25-28)29-19-21-31(22-20-29)36-26-30(33)23-27(3)17-15-7-5-2/h19-22,24-25,27,30H,4-18,23,26H2,1-3H3
InChIKeyVIDFZXKWNQNQAN-UHFFFAOYSA-N
MW498.77 g/mol
LogP9.93
Rot. Bonds21

About 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine

5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine (PubChem CID 18697378) has the molecular formula C32H51FN2O and a molecular weight of 498.77 g/mol. Its IUPAC name is 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
PubChem CID18697378
Molecular FormulaC32H51FN2O
Molecular Weight498.77 g/mol
Exact Mass498.40
IUPAC Name5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CC(C)CCCCC)cc2)nc1
InChIInChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-13-14-16-18-28-24-34-32(35-25-28)29-19-21-31(22-20-29)36-26-30(33)23-27(3)17-15-7-5-2/h19-22,24-25,27,30H,4-18,23,26H2,1-3H3
InChIKeyVIDFZXKWNQNQAN-UHFFFAOYSA-N
XLogP9.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 59.93
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-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
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-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
CID 18696807
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650

Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine?
The IUPAC name of 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine (CID 18697378) is 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine?
The canonical SMILES for 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine is CCCCCCCCCCCCc1cnc(-c2ccc(OCC(F)CC(C)CCCCC)cc2)nc1.
What is the InChIKey of 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine?
The InChIKey is VIDFZXKWNQNQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51FN2O/c1-4-6-8-9-10-11-12-13-14-16-18-28-24-34-32(35-25-28)29-19-21-31(22-20-29)36-26-30(33)23-27(3)17-15-7-5-2/h19-22,24-25,27,30H,4-18,23,26H2,1-3H3.
What are the key properties of 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine?
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine has a molecular weight of 498.77 g/mol, XLogP of 9.93, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine is sourced from PubChem (CID 18697378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).