2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine

C26H39FN2O — CID 150635255

IUPAC2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC(CCC)CC[C@H](C)F)cc2)nc1
InChIInChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-19-28-26(29-20-22)23-14-17-25(18-15-23)30-24(11-5-2)16-13-21(3)27/h14-15,17-21,24H,4-13,16H2,1-3H3/t21-,24?/m0/s1
InChIKeyIYTDOKHLRNTHIF-XEGCMXMBSA-N
MW414.61 g/mol
LogP7.73
Rot. Bonds15

About 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine

2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine (PubChem CID 150635255) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine
PubChem CID150635255
Molecular FormulaC26H39FN2O
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC(CCC)CC[C@H](C)F)cc2)nc1
InChIInChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-19-28-26(29-20-22)23-14-17-25(18-15-23)30-24(11-5-2)16-13-21(3)27/h14-15,17-21,24H,4-13,16H2,1-3H3/t21-,24?/m0/s1
InChIKeyIYTDOKHLRNTHIF-XEGCMXMBSA-N
XLogP7.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 57.73
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-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
2-[4-(4-fluoropentyl)phenyl]-5-nonylpyrimidine
CID 139691675
2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
CID 139691673
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
CID 67826945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine (CID 150635255) is 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OC(CCC)CC[C@H](C)F)cc2)nc1.
What is the InChIKey of 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?
The InChIKey is IYTDOKHLRNTHIF-XEGCMXMBSA-N. The full InChI is InChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-19-28-26(29-20-22)23-14-17-25(18-15-23)30-24(11-5-2)16-13-21(3)27/h14-15,17-21,24H,4-13,16H2,1-3H3/t21-,24?/m0/s1.
What are the key properties of 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine?
2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine has a molecular weight of 414.61 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7S)-7-fluorooctan-4-yl]oxyphenyl]-5-octylpyrimidine is sourced from PubChem (CID 150635255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).