5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine

C33H51FN2O — CID 67644399

IUPAC5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCCC(F)COc1nc(-c2ccccc2)ncc1CCCCCCCCCCC1CCCC1
InChIInChI=1S/C33H51FN2O/c1-2-3-4-16-25-31(34)27-37-33-30(26-35-32(36-33)29-22-14-11-15-23-29)24-13-10-8-6-5-7-9-12-19-28-20-17-18-21-28/h11,14-15,22-23,26,28,31H,2-10,12-13,16-21,24-25,27H2,1H3
InChIKeyVNTBNDSGQYHMOO-UHFFFAOYSA-N
MW510.78 g/mol
LogP10.07
Rot. Bonds20

About 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine

5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine (PubChem CID 67644399) has the molecular formula C33H51FN2O and a molecular weight of 510.78 g/mol. Its IUPAC name is 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine
PubChem CID67644399
Molecular FormulaC33H51FN2O
Molecular Weight510.78 g/mol
Exact Mass510.40
IUPAC Name5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCCC(F)COc1nc(-c2ccccc2)ncc1CCCCCCCCCCC1CCCC1
InChIInChI=1S/C33H51FN2O/c1-2-3-4-16-25-31(34)27-37-33-30(26-35-32(36-33)29-22-14-11-15-23-29)24-13-10-8-6-5-7-9-12-19-28-20-17-18-21-28/h11,14-15,22-23,26,28,31H,2-10,12-13,16-21,24-25,27H2,1H3
InChIKeyVNTBNDSGQYHMOO-UHFFFAOYSA-N
XLogP10.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.78
LogP ≤ 510.07
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-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
CID 67644645
5-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine
CID 67644114
5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
CID 67643699
5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
CID 19083542
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008187
2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008156
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
CID 70180224
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480

Frequently Asked Questions

What is the IUPAC name of 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
The IUPAC name of 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine (CID 67644399) is 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine.
What is the SMILES notation for 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
The canonical SMILES for 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine is CCCCCCC(F)COc1nc(-c2ccccc2)ncc1CCCCCCCCCCC1CCCC1.
What is the InChIKey of 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
The InChIKey is VNTBNDSGQYHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51FN2O/c1-2-3-4-16-25-31(34)27-37-33-30(26-35-32(36-33)29-22-14-11-15-23-29)24-13-10-8-6-5-7-9-12-19-28-20-17-18-21-28/h11,14-15,22-23,26,28,31H,2-10,12-13,16-21,24-25,27H2,1H3.
What are the key properties of 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine?
5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine has a molecular weight of 510.78 g/mol, XLogP of 10.07, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine is sourced from PubChem (CID 67644399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).