5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C17H15F2N5O5 — CID 71589795

IUPAC5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1cn(-c2c(F)cccc2F)nn1
InChIInChI=1S/C17H15F2N5O5/c18-9-2-1-3-10(19)15(9)24-6-11(21-22-24)8-5-23(17(28)20-16(8)27)14-4-12(26)13(7-25)29-14/h1-3,5-6,12-14,25-26H,4,7H2,(H,20,27,28)
InChIKeyQYGPSKONHWPQCQ-UHFFFAOYSA-N
MW407.33 g/mol
LogP-0.30
Rot. Bonds4

About 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 71589795) has the molecular formula C17H15F2N5O5 and a molecular weight of 407.33 g/mol. Its IUPAC name is 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID71589795
Molecular FormulaC17H15F2N5O5
Molecular Weight407.33 g/mol
Exact Mass407.10
IUPAC Name5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1cn(-c2c(F)cccc2F)nn1
InChIInChI=1S/C17H15F2N5O5/c18-9-2-1-3-10(19)15(9)24-6-11(21-22-24)8-5-23(17(28)20-16(8)27)14-4-12(26)13(7-25)29-14/h1-3,5-6,12-14,25-26H,4,7H2,(H,20,27,28)
InChIKeyQYGPSKONHWPQCQ-UHFFFAOYSA-N
XLogP-0.30
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
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
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
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-[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-[(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-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
CID 122180718
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
CID 14862148
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione
CID 89241147
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 515215

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 71589795) is 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1cn(-c2c(F)cccc2F)nn1.
What is the InChIKey of 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QYGPSKONHWPQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O5/c18-9-2-1-3-10(19)15(9)24-6-11(21-22-24)8-5-23(17(28)20-16(8)27)14-4-12(26)13(7-25)29-14/h1-3,5-6,12-14,25-26H,4,7H2,(H,20,27,28).
What are the key properties of 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 407.33 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71589795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).