2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine

C30H45FN2O — CID 19083611

IUPAC2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCCCCCC3CCCC3)c(F)c2)nc1
InChIInChI=1S/C30H45FN2O/c1-2-3-4-5-7-11-18-26-23-32-30(33-24-26)27-19-20-29(28(31)22-27)34-21-14-9-6-8-10-15-25-16-12-13-17-25/h19-20,22-25H,2-18,21H2,1H3
InChIKeyUDLGZIPEZOJELR-UHFFFAOYSA-N
MW468.70 g/mol
LogP9.10
Rot. Bonds17

About 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine

2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine (PubChem CID 19083611) has the molecular formula C30H45FN2O and a molecular weight of 468.70 g/mol. Its IUPAC name is 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
PubChem CID19083611
Molecular FormulaC30H45FN2O
Molecular Weight468.70 g/mol
Exact Mass468.35
IUPAC Name2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCCCCCC3CCCC3)c(F)c2)nc1
InChIInChI=1S/C30H45FN2O/c1-2-3-4-5-7-11-18-26-23-32-30(33-24-26)27-19-20-29(28(31)22-27)34-21-14-9-6-8-10-15-25-16-12-13-17-25/h19-20,22-25H,2-18,21H2,1H3
InChIKeyUDLGZIPEZOJELR-UHFFFAOYSA-N
XLogP9.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 59.10
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-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 173349617
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
CID 19380661
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
CID 19380741
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine (CID 19083611) is 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCCCCCCC3CCCC3)c(F)c2)nc1.
What is the InChIKey of 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine?
The InChIKey is UDLGZIPEZOJELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN2O/c1-2-3-4-5-7-11-18-26-23-32-30(33-24-26)27-19-20-29(28(31)22-27)34-21-14-9-6-8-10-15-25-16-12-13-17-25/h19-20,22-25H,2-18,21H2,1H3.
What are the key properties of 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine?
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine has a molecular weight of 468.70 g/mol, XLogP of 9.10, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine is sourced from PubChem (CID 19083611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).