1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione

C18H16F3N5O6 — CID 51041060

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C18H16F3N5O6/c19-18(20,21)32-10-3-1-9(2-4-10)26-7-12(23-24-26)11-6-25(17(30)22-16(11)29)15-5-13(28)14(8-27)31-15/h1-4,6-7,13-15,27-28H,5,8H2,(H,22,29,30)/t13-,14+,15+/m0/s1
InChIKeyILNWNRNIGIBHOZ-RRFJBIMHSA-N
MW455.35 g/mol
LogP0.32
Rot. Bonds5

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione (PubChem CID 51041060) has the molecular formula C18H16F3N5O6 and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione
PubChem CID51041060
Molecular FormulaC18H16F3N5O6
Molecular Weight455.35 g/mol
Exact Mass455.11
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C18H16F3N5O6/c19-18(20,21)32-10-3-1-9(2-4-10)26-7-12(23-24-26)11-6-25(17(30)22-16(11)29)15-5-13(28)14(8-27)31-15/h1-4,6-7,13-15,27-28H,5,8H2,(H,22,29,30)/t13-,14+,15+/m0/s1
InChIKeyILNWNRNIGIBHOZ-RRFJBIMHSA-N
XLogP0.32
TPSA144.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione
CID 71589749
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CID 71589795
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11351196
5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11487531
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 515215
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
CID 122180718
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,2-thiazol-5-yl)pyrimidine-2,4-dione
CID 10041109
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11340666
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione
CID 57396009

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione (CID 51041060) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(-c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione?
The InChIKey is ILNWNRNIGIBHOZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H16F3N5O6/c19-18(20,21)32-10-3-1-9(2-4-10)26-7-12(23-24-26)11-6-25(17(30)22-16(11)29)15-5-13(28)14(8-27)31-15/h1-4,6-7,13-15,27-28H,5,8H2,(H,22,29,30)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione has a molecular weight of 455.35 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 51041060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).