5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine

C30H24F24N2O4 — CID 20637674

IUPAC5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine
SMILESCOC[C@@H](F)CCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C30H24F24N2O4/c1-57-13-17(31)6-4-2-3-5-15-11-55-19(56-12-15)16-7-9-18(10-8-16)58-14-20(32,33)21(34,35)27(47,48)59-29(51,52)24(40,41)25(42,43)30(53,54)60-28(49,50)23(38,39)22(36,37)26(44,45)46/h7-12,17H,2-6,13-14H2,1H3/t17-/m0/s1
InChIKeyIHKXRJHNTUKLBV-KRWDZBQOSA-N
MW932.48 g/mol
LogP11.39
Rot. Bonds23

About 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine

5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine (PubChem CID 20637674) has the molecular formula C30H24F24N2O4 and a molecular weight of 932.48 g/mol. Its IUPAC name is 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine
PubChem CID20637674
Molecular FormulaC30H24F24N2O4
Molecular Weight932.48 g/mol
Exact Mass932.14
IUPAC Name5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine
SMILESCOC[C@@H](F)CCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C30H24F24N2O4/c1-57-13-17(31)6-4-2-3-5-15-11-55-19(56-12-15)16-7-9-18(10-8-16)58-14-20(32,33)21(34,35)27(47,48)59-29(51,52)24(40,41)25(42,43)30(53,54)60-28(49,50)23(38,39)22(36,37)26(44,45)46/h7-12,17H,2-6,13-14H2,1H3/t17-/m0/s1
InChIKeyIHKXRJHNTUKLBV-KRWDZBQOSA-N
XLogP11.39
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.48
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine with MolForge

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Related Compounds

5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
CID 15869790
(2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol
CID 54452192
5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine
CID 54107611
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
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-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine
CID 54333541
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694

Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine?
The IUPAC name of 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine (CID 20637674) is 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine?
The canonical SMILES for 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine is COC[C@@H](F)CCCCCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1.
What is the InChIKey of 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine?
The InChIKey is IHKXRJHNTUKLBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H24F24N2O4/c1-57-13-17(31)6-4-2-3-5-15-11-55-19(56-12-15)16-7-9-18(10-8-16)58-14-20(32,33)21(34,35)27(47,48)59-29(51,52)24(40,41)25(42,43)30(53,54)60-28(49,50)23(38,39)22(36,37)26(44,45)46/h7-12,17H,2-6,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine?
5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine has a molecular weight of 932.48 g/mol, XLogP of 11.39, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-6-fluoro-7-methoxyheptyl]-2-[4-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]butoxy]phenyl]pyrimidine is sourced from PubChem (CID 20637674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).