5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine

C21H24F4N2O2 — CID 130261723

IUPAC5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine
SMILESCCCOc1ccc(C2CCC(c3cnc(OCC)nc3)CC2(F)F)c(F)c1F
InChIInChI=1S/C21H24F4N2O2/c1-3-9-29-17-8-6-15(18(22)19(17)23)16-7-5-13(10-21(16,24)25)14-11-26-20(27-12-14)28-4-2/h6,8,11-13,16H,3-5,7,9-10H2,1-2H3
InChIKeyJNXRWYCWFJSBTI-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.63
Rot. Bonds7

About 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine

5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine (PubChem CID 130261723) has the molecular formula C21H24F4N2O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine
PubChem CID130261723
Molecular FormulaC21H24F4N2O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC Name5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine
SMILESCCCOc1ccc(C2CCC(c3cnc(OCC)nc3)CC2(F)F)c(F)c1F
InChIInChI=1S/C21H24F4N2O2/c1-3-9-29-17-8-6-15(18(22)19(17)23)16-7-5-13(10-21(16,24)25)14-11-26-20(27-12-14)28-4-2/h6,8,11-13,16H,3-5,7,9-10H2,1-2H3
InChIKeyJNXRWYCWFJSBTI-UHFFFAOYSA-N
XLogP5.63
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,2-difluorocyclohexyl]pyrimidine
CID 130261682
5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine
CID 130261277
1-cyclohexyl-2,3-difluoro-4-propoxybenzene
CID 90131075
1-ethoxy-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 130261604
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
2,3-difluoro-1-propoxy-4-[4-[(E)-2-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]benzene
CID 154607073
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837053
1-ethoxy-4-[(4S)-4-(4-ethyl-4-methylcyclohexyl)-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 129013900
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 130261244
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine?
The IUPAC name of 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine (CID 130261723) is 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine?
The canonical SMILES for 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine is CCCOc1ccc(C2CCC(c3cnc(OCC)nc3)CC2(F)F)c(F)c1F.
What is the InChIKey of 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine?
The InChIKey is JNXRWYCWFJSBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O2/c1-3-9-29-17-8-6-15(18(22)19(17)23)16-7-5-13(10-21(16,24)25)14-11-26-20(27-12-14)28-4-2/h6,8,11-13,16H,3-5,7,9-10H2,1-2H3.
What are the key properties of 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine?
5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine has a molecular weight of 412.43 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-propoxyphenyl)-3,3-difluorocyclohexyl]-2-ethoxypyrimidine is sourced from PubChem (CID 130261723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).