5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine

C31H47FN2O2 — CID 67644114

IUPAC5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCCC(F)COc1nc(-c2ccccc2)ncc1OCCCCCCCCC1CCCC1
InChIInChI=1S/C31H47FN2O2/c1-2-3-4-13-22-28(32)25-36-31-29(24-33-30(34-31)27-20-11-9-12-21-27)35-23-16-8-6-5-7-10-17-26-18-14-15-19-26/h9,11-12,20-21,24,26,28H,2-8,10,13-19,22-23,25H2,1H3
InChIKeyCPZQZZRNDPMJIK-UHFFFAOYSA-N
MW498.73 g/mol
LogP9.13
Rot. Bonds19

About 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine

5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine (PubChem CID 67644114) has the molecular formula C31H47FN2O2 and a molecular weight of 498.73 g/mol. Its IUPAC name is 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine
PubChem CID67644114
Molecular FormulaC31H47FN2O2
Molecular Weight498.73 g/mol
Exact Mass498.36
IUPAC Name5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCCC(F)COc1nc(-c2ccccc2)ncc1OCCCCCCCCC1CCCC1
InChIInChI=1S/C31H47FN2O2/c1-2-3-4-13-22-28(32)25-36-31-29(24-33-30(34-31)27-20-11-9-12-21-27)35-23-16-8-6-5-7-10-17-26-18-14-15-19-26/h9,11-12,20-21,24,26,28H,2-8,10,13-19,22-23,25H2,1H3
InChIKeyCPZQZZRNDPMJIK-UHFFFAOYSA-N
XLogP9.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
CID 67643699
5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine
CID 67644399
5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
CID 67644645
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
CID 19083542
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
5-(5-cyclopentylpentoxy)-2-[2-[(4-hexylcyclohexyl)methoxy]phenyl]pyrimidine
CID 18660341
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146

Frequently Asked Questions

What is the IUPAC name of 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
The IUPAC name of 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine (CID 67644114) is 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine.
What is the SMILES notation for 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
The canonical SMILES for 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine is CCCCCCC(F)COc1nc(-c2ccccc2)ncc1OCCCCCCCCC1CCCC1.
What is the InChIKey of 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
The InChIKey is CPZQZZRNDPMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FN2O2/c1-2-3-4-13-22-28(32)25-36-31-29(24-33-30(34-31)27-20-11-9-12-21-27)35-23-16-8-6-5-7-10-17-26-18-14-15-19-26/h9,11-12,20-21,24,26,28H,2-8,10,13-19,22-23,25H2,1H3.
What are the key properties of 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine has a molecular weight of 498.73 g/mol, XLogP of 9.13, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine is sourced from PubChem (CID 67644114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).