1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

C28H29F3N2O4 — CID 175383767

IUPAC1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2COCCO2)c(C2CCC(c3ccccc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N2O4/c29-28(30,31)22-8-4-5-18(15-22)16-23-25(21-11-9-20(10-12-21)19-6-2-1-3-7-19)33(27(35)32-26(23)34)24-17-36-13-14-37-24/h1-8,15,20-21,24H,9-14,16-17H2,(H,32,34,35)
InChIKeyAFTKOALYWPYQCB-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.13
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 175383767) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID175383767
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2COCCO2)c(C2CCC(c3ccccc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N2O4/c29-28(30,31)22-8-4-5-18(15-22)16-23-25(21-11-9-20(10-12-21)19-6-2-1-3-7-19)33(27(35)32-26(23)34)24-17-36-13-14-37-24/h1-8,15,20-21,24H,9-14,16-17H2,(H,32,34,35)
InChIKeyAFTKOALYWPYQCB-UHFFFAOYSA-N
XLogP5.13
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 175383767) is 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2COCCO2)c(C2CCC(c3ccccc3)CC2)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is AFTKOALYWPYQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c29-28(30,31)22-8-4-5-18(15-22)16-23-25(21-11-9-20(10-12-21)19-6-2-1-3-7-19)33(27(35)32-26(23)34)24-17-36-13-14-37-24/h1-8,15,20-21,24H,9-14,16-17H2,(H,32,34,35).
What are the key properties of 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 514.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 175383767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).