5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine

C31H46F2N2O — CID 67644645

IUPAC5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCC(F)C(F)COc1nc(-c2ccccc2)ncc1CCCCCCCCC1CCCC1
InChIInChI=1S/C31H46F2N2O/c1-2-3-9-22-28(32)29(33)24-36-31-27(23-34-30(35-31)26-19-12-8-13-20-26)21-11-7-5-4-6-10-16-25-17-14-15-18-25/h8,12-13,19-20,23,25,28-29H,2-7,9-11,14-18,21-22,24H2,1H3
InChIKeyQRKVPMCOXHCBJT-UHFFFAOYSA-N
MW500.72 g/mol
LogP9.24
Rot. Bonds18

About 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine

5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine (PubChem CID 67644645) has the molecular formula C31H46F2N2O and a molecular weight of 500.72 g/mol. Its IUPAC name is 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
PubChem CID67644645
Molecular FormulaC31H46F2N2O
Molecular Weight500.72 g/mol
Exact Mass500.36
IUPAC Name5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCC(F)C(F)COc1nc(-c2ccccc2)ncc1CCCCCCCCC1CCCC1
InChIInChI=1S/C31H46F2N2O/c1-2-3-9-22-28(32)29(33)24-36-31-27(23-34-30(35-31)26-19-12-8-13-20-26)21-11-7-5-4-6-10-16-25-17-14-15-18-25/h8,12-13,19-20,23,25,28-29H,2-7,9-11,14-18,21-22,24H2,1H3
InChIKeyQRKVPMCOXHCBJT-UHFFFAOYSA-N
XLogP9.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 59.24
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-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine
CID 67644399
5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
CID 67643699
5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine
CID 67644114
5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
CID 19083542
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
CID 18697117
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008187
[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
CID 70180224
2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008156
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
5-(5-cyclopentylpentoxy)-2-[2-[(4-hexylcyclohexyl)methoxy]phenyl]pyrimidine
CID 18660341

Frequently Asked Questions

What is the IUPAC name of 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
The IUPAC name of 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine (CID 67644645) is 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine.
What is the SMILES notation for 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
The canonical SMILES for 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine is CCCCCC(F)C(F)COc1nc(-c2ccccc2)ncc1CCCCCCCCC1CCCC1.
What is the InChIKey of 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
The InChIKey is QRKVPMCOXHCBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2N2O/c1-2-3-9-22-28(32)29(33)24-36-31-27(23-34-30(35-31)26-19-12-8-13-20-26)21-11-7-5-4-6-10-16-25-17-14-15-18-25/h8,12-13,19-20,23,25,28-29H,2-7,9-11,14-18,21-22,24H2,1H3.
What are the key properties of 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine has a molecular weight of 500.72 g/mol, XLogP of 9.24, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine is sourced from PubChem (CID 67644645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).