5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine

C49H52F6N4O4 — CID 88626266

IUPAC5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine
SMILESCCCCCCOc1cnc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)nc1.CCCCCOc1cnc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C25H27F3N2O2.C24H25F3N2O2/c1-2-3-4-5-16-31-23-17-29-24(30-18-23)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)32-25(26,27)28;1-2-3-4-15-30-22-16-28-23(29-17-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)31-24(25,26)27/h8-15,17-18H,2-7,16H2,1H3;7-14,16-17H,2-6,15H2,1H3
InChIKeyCLYISRINOYRTPE-UHFFFAOYSA-N
MW874.97 g/mol
LogP13.18
Rot. Bonds21

About 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine

5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine (PubChem CID 88626266) has the molecular formula C49H52F6N4O4 and a molecular weight of 874.97 g/mol. Its IUPAC name is 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine
PubChem CID88626266
Molecular FormulaC49H52F6N4O4
Molecular Weight874.97 g/mol
Exact Mass874.39
IUPAC Name5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine
SMILESCCCCCCOc1cnc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)nc1.CCCCCOc1cnc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C25H27F3N2O2.C24H25F3N2O2/c1-2-3-4-5-16-31-23-17-29-24(30-18-23)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)32-25(26,27)28;1-2-3-4-15-30-22-16-28-23(29-17-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)31-24(25,26)27/h8-15,17-18H,2-7,16H2,1H3;7-14,16-17H,2-6,15H2,1H3
InChIKeyCLYISRINOYRTPE-UHFFFAOYSA-N
XLogP13.18
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.97
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine?
The IUPAC name of 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine (CID 88626266) is 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine.
What is the SMILES notation for 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine?
The canonical SMILES for 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine is CCCCCCOc1cnc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)nc1.CCCCCOc1cnc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine?
The InChIKey is CLYISRINOYRTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2.C24H25F3N2O2/c1-2-3-4-5-16-31-23-17-29-24(30-18-23)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)32-25(26,27)28;1-2-3-4-15-30-22-16-28-23(29-17-22)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)31-24(25,26)27/h8-15,17-18H,2-7,16H2,1H3;7-14,16-17H,2-6,15H2,1H3.
What are the key properties of 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine?
5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine has a molecular weight of 874.97 g/mol, XLogP of 13.18, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine;5-pentoxy-2-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]pyrimidine is sourced from PubChem (CID 88626266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).