2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine

C27H40F2N2O — CID 139808152

IUPAC2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
SMILESCCCCCC[C@@H](F)CCc1ccc(-c2ncc(OCC[C@@H](F)CCCCC)cn2)cc1
InChIInChI=1S/C27H40F2N2O/c1-3-5-7-9-11-24(28)17-14-22-12-15-23(16-13-22)27-30-20-26(21-31-27)32-19-18-25(29)10-8-6-4-2/h12-13,15-16,20-21,24-25H,3-11,14,17-19H2,1-2H3/t24-,25+/m1/s1
InChIKeySNPBDNBYEBHMOW-RPBOFIJWSA-N
MW446.63 g/mol
LogP8.07
Rot. Bonds17

About 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine

2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine (PubChem CID 139808152) has the molecular formula C27H40F2N2O and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine.

Molecular Properties

Compound Name2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
PubChem CID139808152
Molecular FormulaC27H40F2N2O
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
SMILESCCCCCC[C@@H](F)CCc1ccc(-c2ncc(OCC[C@@H](F)CCCCC)cn2)cc1
InChIInChI=1S/C27H40F2N2O/c1-3-5-7-9-11-24(28)17-14-22-12-15-23(16-13-22)27-30-20-26(21-31-27)32-19-18-25(29)10-8-6-4-2/h12-13,15-16,20-21,24-25H,3-11,14,17-19H2,1-2H3/t24-,25+/m1/s1
InChIKeySNPBDNBYEBHMOW-RPBOFIJWSA-N
XLogP8.07
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 ≤ 58.07
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-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
CID 19105702
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
5-(3-fluoro-5-methyldecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697001
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine?
The IUPAC name of 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine (CID 139808152) is 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine.
What is the SMILES notation for 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine?
The canonical SMILES for 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine is CCCCCC[C@@H](F)CCc1ccc(-c2ncc(OCC[C@@H](F)CCCCC)cn2)cc1.
What is the InChIKey of 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine?
The InChIKey is SNPBDNBYEBHMOW-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H40F2N2O/c1-3-5-7-9-11-24(28)17-14-22-12-15-23(16-13-22)27-30-20-26(21-31-27)32-19-18-25(29)10-8-6-4-2/h12-13,15-16,20-21,24-25H,3-11,14,17-19H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine?
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine has a molecular weight of 446.63 g/mol, XLogP of 8.07, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine is sourced from PubChem (CID 139808152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).