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

C27H27F3N2O3 — CID 175383711

IUPAC1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCC(=O)Cn1c(C2CCC(c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C27H27F3N2O3/c1-17(33)16-32-24(21-12-10-20(11-13-21)19-7-3-2-4-8-19)23(25(34)31-26(32)35)15-18-6-5-9-22(14-18)27(28,29)30/h2-9,14,20-21H,10-13,15-16H2,1H3,(H,31,34,35)
InChIKeyGYYJMKWUHLMORF-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.18
Rot. Bonds6

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

1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 175383711) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID175383711
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCC(=O)Cn1c(C2CCC(c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C27H27F3N2O3/c1-17(33)16-32-24(21-12-10-20(11-13-21)19-7-3-2-4-8-19)23(25(34)31-26(32)35)15-18-6-5-9-22(14-18)27(28,29)30/h2-9,14,20-21H,10-13,15-16H2,1H3,(H,31,34,35)
InChIKeyGYYJMKWUHLMORF-UHFFFAOYSA-N
XLogP5.18
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dioxan-2-yl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 175383767
4-(4-phenylcyclohexyl)-2-pyridin-1-ium-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
CID 172620796
6-(4-phenylcyclohexyl)-2-sulfanyl-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
CID 141351279
2-amino-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrimidin-4-one
CID 164816523
6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 83950321
1-(ethoxymethyl)-5-ethyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 24776873
5-[(3-chloro-4-fluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2,3-difluorophenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;3-methyl-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;3-methyl-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 159973012
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 141273226
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872403
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703
3-methyl-6-morpholin-4-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 3471119

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 175383711) is 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is CC(=O)Cn1c(C2CCC(c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is GYYJMKWUHLMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-17(33)16-32-24(21-12-10-20(11-13-21)19-7-3-2-4-8-19)23(25(34)31-26(32)35)15-18-6-5-9-22(14-18)27(28,29)30/h2-9,14,20-21H,10-13,15-16H2,1H3,(H,31,34,35).
What are the key properties of 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 484.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 175383711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).