2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine

C27H40F2N2O — CID 19380741

IUPAC2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
SMILESCCCCCCCCC(F)CCOc1ccc(-c2ncc(CCCCCC)cn2)cc1F
InChIInChI=1S/C27H40F2N2O/c1-3-5-7-9-10-12-14-24(28)17-18-32-26-16-15-23(19-25(26)29)27-30-20-22(21-31-27)13-11-8-6-4-2/h15-16,19-21,24H,3-14,17-18H2,1-2H3
InChIKeyKMONIMLOHGWOHP-UHFFFAOYSA-N
MW446.63 g/mol
LogP8.26
Rot. Bonds17

About 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine

2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine (PubChem CID 19380741) has the molecular formula C27H40F2N2O and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
PubChem CID19380741
Molecular FormulaC27H40F2N2O
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
SMILESCCCCCCCCC(F)CCOc1ccc(-c2ncc(CCCCCC)cn2)cc1F
InChIInChI=1S/C27H40F2N2O/c1-3-5-7-9-10-12-14-24(28)17-18-32-26-16-15-23(19-25(26)29)27-30-20-22(21-31-27)13-11-8-6-4-2/h15-16,19-21,24H,3-14,17-18H2,1-2H3
InChIKeyKMONIMLOHGWOHP-UHFFFAOYSA-N
XLogP8.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 58.26
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-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
CID 19380661
5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19105691
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
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
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine (CID 19380741) is 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine is CCCCCCCCC(F)CCOc1ccc(-c2ncc(CCCCCC)cn2)cc1F.
What is the InChIKey of 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine?
The InChIKey is KMONIMLOHGWOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N2O/c1-3-5-7-9-10-12-14-24(28)17-18-32-26-16-15-23(19-25(26)29)27-30-20-22(21-31-27)13-11-8-6-4-2/h15-16,19-21,24H,3-14,17-18H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine?
2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine has a molecular weight of 446.63 g/mol, XLogP of 8.26, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 19380741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).