2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine

C27H36F2N2O — CID 67968694

IUPAC2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine
SMILESCCCc1cnc(-c2ccc(C3CCC(C4CCC(CCC)CO4)CC3)c(F)c2F)nc1
InChIInChI=1S/C27H36F2N2O/c1-3-5-18-7-14-24(32-17-18)21-10-8-20(9-11-21)22-12-13-23(26(29)25(22)28)27-30-15-19(6-4-2)16-31-27/h12-13,15-16,18,20-21,24H,3-11,14,17H2,1-2H3
InChIKeyBSQIZMDEJRODFC-UHFFFAOYSA-N
MW442.59 g/mol
LogP7.24
Rot. Bonds7

About 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine

2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine (PubChem CID 67968694) has the molecular formula C27H36F2N2O and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine
PubChem CID67968694
Molecular FormulaC27H36F2N2O
Molecular Weight442.59 g/mol
Exact Mass442.28
IUPAC Name2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine
SMILESCCCc1cnc(-c2ccc(C3CCC(C4CCC(CCC)CO4)CC3)c(F)c2F)nc1
InChIInChI=1S/C27H36F2N2O/c1-3-5-18-7-14-24(32-17-18)21-10-8-20(9-11-21)22-12-13-23(26(29)25(22)28)27-30-15-19(6-4-2)16-31-27/h12-13,15-16,18,20-21,24H,3-11,14,17H2,1-2H3
InChIKeyBSQIZMDEJRODFC-UHFFFAOYSA-N
XLogP7.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
5-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2-(5-propyloxan-2-yl)pyrimidine
CID 67968682
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
CID 58021362
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2,3-difluoro-1-methyl-4-(4-propylcyclohexyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methyl-4-[4-(4-propylcyclohexyl)phenyl]benzene;2,3-difluoro-1-methyl-4-(4-propylphenyl)benzene
CID 159473916
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine?
The IUPAC name of 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine (CID 67968694) is 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine?
The canonical SMILES for 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine is CCCc1cnc(-c2ccc(C3CCC(C4CCC(CCC)CO4)CC3)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine?
The InChIKey is BSQIZMDEJRODFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O/c1-3-5-18-7-14-24(32-17-18)21-10-8-20(9-11-21)22-12-13-23(26(29)25(22)28)27-30-15-19(6-4-2)16-31-27/h12-13,15-16,18,20-21,24H,3-11,14,17H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine?
2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine has a molecular weight of 442.59 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[4-(5-propyloxan-2-yl)cyclohexyl]phenyl]-5-propylpyrimidine is sourced from PubChem (CID 67968694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).