5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine

C26H36F2N2O2 — CID 70797892

IUPAC5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine
SMILESCCCC1CCC(C2=NCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)=CN2)CC1
InChIInChI=1S/C26H36F2N2O2/c1-3-5-17-6-8-18(9-7-17)26-29-14-20(15-30-26)22-12-10-19(16-32-22)21-11-13-23(31-4-2)25(28)24(21)27/h11,13-14,17-19,22H,3-10,12,15-16H2,1-2H3,(H,29,30)
InChIKeyPYNARSSFRUNACE-UHFFFAOYSA-N
MW446.58 g/mol
LogP6.12
Rot. Bonds7

About 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine

5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine (PubChem CID 70797892) has the molecular formula C26H36F2N2O2 and a molecular weight of 446.58 g/mol. Its IUPAC name is 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine
PubChem CID70797892
Molecular FormulaC26H36F2N2O2
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine
SMILESCCCC1CCC(C2=NCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)=CN2)CC1
InChIInChI=1S/C26H36F2N2O2/c1-3-5-17-6-8-18(9-7-17)26-29-14-20(15-30-26)22-12-10-19(16-32-22)21-11-13-23(31-4-2)25(28)24(21)27/h11,13-14,17-19,22H,3-10,12,15-16H2,1-2H3,(H,29,30)
InChIKeyPYNARSSFRUNACE-UHFFFAOYSA-N
XLogP6.12
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
5-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-2-ethylpyrimidine
CID 67968630
(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
CID 122215540
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-ethoxy-2-ethyl-3-fluoro-4-(4-propylcyclohexyl)benzene
CID 118312086
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine?
The IUPAC name of 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine (CID 70797892) is 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine?
The canonical SMILES for 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine is CCCC1CCC(C2=NCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)=CN2)CC1.
What is the InChIKey of 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine?
The InChIKey is PYNARSSFRUNACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O2/c1-3-5-17-6-8-18(9-7-17)26-29-14-20(15-30-26)22-12-10-19(16-32-22)21-11-13-23(31-4-2)25(28)24(21)27/h11,13-14,17-19,22H,3-10,12,15-16H2,1-2H3,(H,29,30).
What are the key properties of 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine?
5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine has a molecular weight of 446.58 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-2-(4-propylcyclohexyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 70797892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).