5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine

C29H45FN2O — CID 15476090

IUPAC5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)CCC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-15-25-21-31-29(32-22-25)26-17-19-28(20-18-26)33-23-27(30)16-13-14-24(3)5-2/h17-22,24,27H,4-16,23H2,1-3H3/t24-,27-/m0/s1
InChIKeyBDYXKWCXKFBMDK-IGKIAQTJSA-N
MW456.69 g/mol
LogP8.76
Rot. Bonds18

About 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine

5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine (PubChem CID 15476090) has the molecular formula C29H45FN2O and a molecular weight of 456.69 g/mol. Its IUPAC name is 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
PubChem CID15476090
Molecular FormulaC29H45FN2O
Molecular Weight456.69 g/mol
Exact Mass456.35
IUPAC Name5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)CCC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-15-25-21-31-29(32-22-25)26-17-19-28(20-18-26)33-23-27(30)16-13-14-24(3)5-2/h17-22,24,27H,4-16,23H2,1-3H3/t24-,27-/m0/s1
InChIKeyBDYXKWCXKFBMDK-IGKIAQTJSA-N
XLogP8.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 58.76
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-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine (CID 15476090) is 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)CCC[C@@H](C)CC)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine?
The InChIKey is BDYXKWCXKFBMDK-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-15-25-21-31-29(32-22-25)26-17-19-28(20-18-26)33-23-27(30)16-13-14-24(3)5-2/h17-22,24,27H,4-16,23H2,1-3H3/t24-,27-/m0/s1.
What are the key properties of 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine?
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine has a molecular weight of 456.69 g/mol, XLogP of 8.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine is sourced from PubChem (CID 15476090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).