5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine

C30H44F2N2O2 — CID 67643699

IUPAC5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCC(F)C(F)COc1nc(-c2ccccc2)ncc1OCCCCCCCC1CCCC1
InChIInChI=1S/C30H44F2N2O2/c1-2-3-8-20-26(31)27(32)23-36-30-28(22-33-29(34-30)25-18-10-7-11-19-25)35-21-14-6-4-5-9-15-24-16-12-13-17-24/h7,10-11,18-19,22,24,26-27H,2-6,8-9,12-17,20-21,23H2,1H3
InChIKeyYHZYYSKBHIPQAW-UHFFFAOYSA-N
MW502.69 g/mol
LogP8.69
Rot. Bonds18

About 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine

5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine (PubChem CID 67643699) has the molecular formula C30H44F2N2O2 and a molecular weight of 502.69 g/mol. Its IUPAC name is 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
PubChem CID67643699
Molecular FormulaC30H44F2N2O2
Molecular Weight502.69 g/mol
Exact Mass502.34
IUPAC Name5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
SMILESCCCCCC(F)C(F)COc1nc(-c2ccccc2)ncc1OCCCCCCCC1CCCC1
InChIInChI=1S/C30H44F2N2O2/c1-2-3-8-20-26(31)27(32)23-36-30-28(22-33-29(34-30)25-18-10-7-11-19-25)35-21-14-6-4-5-9-15-24-16-12-13-17-24/h7,10-11,18-19,22,24,26-27H,2-6,8-9,12-17,20-21,23H2,1H3
InChIKeyYHZYYSKBHIPQAW-UHFFFAOYSA-N
XLogP8.69
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 58.69
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-(8-cyclopentyloctoxy)-4-(2-fluorooctoxy)-2-phenylpyrimidine
CID 67644114
5-(8-cyclopentyloctyl)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine
CID 67644645
5-(10-cyclopentyldecyl)-4-(2-fluorooctoxy)-2-phenylpyrimidine
CID 67644399
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
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
5-(8-cyclopentyloctyl)-2-[4-(2-fluorooctoxy)phenyl]pyrimidine
CID 19083542
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626

Frequently Asked Questions

What is the IUPAC name of 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
The IUPAC name of 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine (CID 67643699) is 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine.
What is the SMILES notation for 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
The canonical SMILES for 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine is CCCCCC(F)C(F)COc1nc(-c2ccccc2)ncc1OCCCCCCCC1CCCC1.
What is the InChIKey of 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
The InChIKey is YHZYYSKBHIPQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2N2O2/c1-2-3-8-20-26(31)27(32)23-36-30-28(22-33-29(34-30)25-18-10-7-11-19-25)35-21-14-6-4-5-9-15-24-16-12-13-17-24/h7,10-11,18-19,22,24,26-27H,2-6,8-9,12-17,20-21,23H2,1H3.
What are the key properties of 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine?
5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine has a molecular weight of 502.69 g/mol, XLogP of 8.69, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-cyclopentylheptoxy)-4-(2,3-difluorooctoxy)-2-phenylpyrimidine is sourced from PubChem (CID 67643699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).