2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine

C25H31F3N2O2 — CID 118485229

IUPAC2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine
SMILESCCCCC1CCC(c2ncc(C3COC(c4ccc(C(F)(F)F)cc4)OC3)cn2)CC1
InChIInChI=1S/C25H31F3N2O2/c1-2-3-4-17-5-7-18(8-6-17)23-29-13-20(14-30-23)21-15-31-24(32-16-21)19-9-11-22(12-10-19)25(26,27)28/h9-14,17-18,21,24H,2-8,15-16H2,1H3
InChIKeyKWSICSJDAPAOEV-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.79
Rot. Bonds6

About 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine

2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine (PubChem CID 118485229) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine
PubChem CID118485229
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine
SMILESCCCCC1CCC(c2ncc(C3COC(c4ccc(C(F)(F)F)cc4)OC3)cn2)CC1
InChIInChI=1S/C25H31F3N2O2/c1-2-3-4-17-5-7-18(8-6-17)23-29-13-20(14-30-23)21-15-31-24(32-16-21)19-9-11-22(12-10-19)25(26,27)28/h9-14,17-18,21,24H,2-8,15-16H2,1H3
InChIKeyKWSICSJDAPAOEV-UHFFFAOYSA-N
XLogP6.79
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
5-(4-butylcyclohexyl)-2-(trifluoromethyl)pyridine
CID 19765742
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-5-ethylpyrimidine
CID 19839626
5-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876728
2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384303
4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54226324
2-[4-(4-propylcyclohexyl)phenyl]-5-(4-propylphenyl)-1,3-dioxane
CID 70410242
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 67786067

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine?
The IUPAC name of 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine (CID 118485229) is 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine is CCCCC1CCC(c2ncc(C3COC(c4ccc(C(F)(F)F)cc4)OC3)cn2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine?
The InChIKey is KWSICSJDAPAOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-2-3-4-17-5-7-18(8-6-17)23-29-13-20(14-30-23)21-15-31-24(32-16-21)19-9-11-22(12-10-19)25(26,27)28/h9-14,17-18,21,24H,2-8,15-16H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine?
2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine has a molecular weight of 448.53 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]pyrimidine is sourced from PubChem (CID 118485229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).