3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione

C21H25F3N2O3 — CID 123561717

IUPAC3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC1CCC(c2[nH]c(=O)n(CCO)c(=O)c2Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H25F3N2O3/c1-13-5-7-15(8-6-13)18-17(19(28)26(9-10-27)20(29)25-18)12-14-3-2-4-16(11-14)21(22,23)24/h2-4,11,13,15,27H,5-10,12H2,1H3,(H,25,29)
InChIKeyLQRMFKQQBRJVOX-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.43
Rot. Bonds5

About 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione

3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 123561717) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID123561717
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC1CCC(c2[nH]c(=O)n(CCO)c(=O)c2Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H25F3N2O3/c1-13-5-7-15(8-6-13)18-17(19(28)26(9-10-27)20(29)25-18)12-14-3-2-4-16(11-14)21(22,23)24/h2-4,11,13,15,27H,5-10,12H2,1H3,(H,25,29)
InChIKeyLQRMFKQQBRJVOX-UHFFFAOYSA-N
XLogP3.43
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (CID 123561717) is 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is CC1CCC(c2[nH]c(=O)n(CCO)c(=O)c2Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is LQRMFKQQBRJVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-13-5-7-15(8-6-13)18-17(19(28)26(9-10-27)20(29)25-18)12-14-3-2-4-16(11-14)21(22,23)24/h2-4,11,13,15,27H,5-10,12H2,1H3,(H,25,29).
What are the key properties of 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 410.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-6-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 123561717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).