1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione

C22H20F3N3O6 — CID 134383899

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2)c(C(F)(F)F)cn1
InChIInChI=1S/C22H20F3N3O6/c23-22(24,25)15-9-26-13(8-14(15)12-4-2-1-3-5-12)10-28-17(30)6-7-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2
InChIKeyPZKLFIBLGMGWIL-UHFFFAOYSA-N
MW479.41 g/mol
LogP0.75
Rot. Bonds5

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione (PubChem CID 134383899) has the molecular formula C22H20F3N3O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
PubChem CID134383899
Molecular FormulaC22H20F3N3O6
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2)c(C(F)(F)F)cn1
InChIInChI=1S/C22H20F3N3O6/c23-22(24,25)15-9-26-13(8-14(15)12-4-2-1-3-5-12)10-28-17(30)6-7-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2
InChIKeyPZKLFIBLGMGWIL-UHFFFAOYSA-N
XLogP0.75
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridyl]phenyl]urea
CID 71459057
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-5-[2-(2-pyridyl)ethynyl]pyrimidine-2,4-dione
CID 11610167
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 134383914
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidine-2,4-dione
CID 134384086
[5-[3-[[4-(2-Fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
CID 142312179
[5-[2,4-Dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
CID 142312190
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]methyl]pyrimidine-2,4-dione
CID 142312192
Dihydroxyphosphanyl [5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphite
CID 142312194
Dihydroxyphosphanyl [5-[2,4-dioxo-3-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 142312203
(Z)-but-2-ene;3-[[4-cyclohexa-1,5-dien-1-yl-6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
CID 142312211
[(2R,5R)-5-[3-[[4-(2-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 142312219
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-fluoro-4-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312228

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione (CID 134383899) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione is O=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2)c(C(F)(F)F)cn1.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?
The InChIKey is PZKLFIBLGMGWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6/c23-22(24,25)15-9-26-13(8-14(15)12-4-2-1-3-5-12)10-28-17(30)6-7-27(21(28)33)20-19(32)18(31)16(11-29)34-20/h1-9,16,18-20,29,31-32H,10-11H2.
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione has a molecular weight of 479.41 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-phenyl-5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 134383899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).