2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine

C26H36F2N2O — CID 19436252

IUPAC2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCC1CCC(CCc2cnc(-c3ccc(OC(F)F)cc3)nc2)CC1
InChIInChI=1S/C26H36F2N2O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-18-29-25(30-19-22)23-14-16-24(17-15-23)31-26(27)28/h14-21,26H,2-13H2,1H3
InChIKeyWFLVJVQALBPHAW-UHFFFAOYSA-N
MW430.58 g/mol
LogP7.84
Rot. Bonds12

About 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine

2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine (PubChem CID 19436252) has the molecular formula C26H36F2N2O and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine
PubChem CID19436252
Molecular FormulaC26H36F2N2O
Molecular Weight430.58 g/mol
Exact Mass430.28
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCC1CCC(CCc2cnc(-c3ccc(OC(F)F)cc3)nc2)CC1
InChIInChI=1S/C26H36F2N2O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-18-29-25(30-19-22)23-14-16-24(17-15-23)31-26(27)28/h14-21,26H,2-13H2,1H3
InChIKeyWFLVJVQALBPHAW-UHFFFAOYSA-N
XLogP7.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 57.84
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-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-methoxyphenyl)pyrimidine
CID 54184232
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine (CID 19436252) is 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine is CCCCCCCC1CCC(CCc2cnc(-c3ccc(OC(F)F)cc3)nc2)CC1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine?
The InChIKey is WFLVJVQALBPHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-18-29-25(30-19-22)23-14-16-24(17-15-23)31-26(27)28/h14-21,26H,2-13H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine?
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine has a molecular weight of 430.58 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-[2-(4-heptylcyclohexyl)ethyl]pyrimidine is sourced from PubChem (CID 19436252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).