2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine

C20H22F4N2O2 — CID 130261682

IUPAC2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine
SMILESCCOc1ncc(C2CCC(c3ccc(OCC)c(F)c3F)CC2(F)F)cn1
InChIInChI=1S/C20H22F4N2O2/c1-3-27-16-8-6-14(17(21)18(16)22)12-5-7-15(20(23,24)9-12)13-10-25-19(26-11-13)28-4-2/h6,8,10-12,15H,3-5,7,9H2,1-2H3
InChIKeyORCYANJXEYUKJJ-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.24
Rot. Bonds6

About 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine

2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine (PubChem CID 130261682) has the molecular formula C20H22F4N2O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine.

Molecular Properties

Compound Name2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine
PubChem CID130261682
Molecular FormulaC20H22F4N2O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine
SMILESCCOc1ncc(C2CCC(c3ccc(OCC)c(F)c3F)CC2(F)F)cn1
InChIInChI=1S/C20H22F4N2O2/c1-3-27-16-8-6-14(17(21)18(16)22)12-5-7-15(20(23,24)9-12)13-10-25-19(26-11-13)28-4-2/h6,8,10-12,15H,3-5,7,9H2,1-2H3
InChIKeyORCYANJXEYUKJJ-UHFFFAOYSA-N
XLogP5.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine
CID 130261723
1-ethoxy-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 130261604
1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 129013900
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 130261244
5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine
CID 130261277
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
1-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]propan-1-ol
CID 118967053
1-[(E)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethenyl]pyrrolidine
CID 87651989
2-(4,4-difluorobut-3-enyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]pyridine
CID 20621764
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine?
The IUPAC name of 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine (CID 130261682) is 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine.
What is the SMILES notation for 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine?
The canonical SMILES for 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine is CCOc1ncc(C2CCC(c3ccc(OCC)c(F)c3F)CC2(F)F)cn1.
What is the InChIKey of 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine?
The InChIKey is ORCYANJXEYUKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O2/c1-3-27-16-8-6-14(17(21)18(16)22)12-5-7-15(20(23,24)9-12)13-10-25-19(26-11-13)28-4-2/h6,8,10-12,15H,3-5,7,9H2,1-2H3.
What are the key properties of 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine?
2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine has a molecular weight of 398.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine is sourced from PubChem (CID 130261682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).