6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

C17H17FN6O3S — CID 42885228

IUPAC6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17FN6O3S/c1-8(12(25)11-13(19)23(2)17(27)24(3)15(11)26)28-16-20-14(21-22-16)9-6-4-5-7-10(9)18/h4-8H,19H2,1-3H3,(H,20,21,22)
InChIKeyYSJQONLDEXPSBJ-UHFFFAOYSA-N
MW404.43 g/mol
LogP0.95
Rot. Bonds5

About 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 42885228) has the molecular formula C17H17FN6O3S and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID42885228
Molecular FormulaC17H17FN6O3S
Molecular Weight404.43 g/mol
Exact Mass404.11
IUPAC Name6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17FN6O3S/c1-8(12(25)11-13(19)23(2)17(27)24(3)15(11)26)28-16-20-14(21-22-16)9-6-4-5-7-10(9)18/h4-8H,19H2,1-3H3,(H,20,21,22)
InChIKeyYSJQONLDEXPSBJ-UHFFFAOYSA-N
XLogP0.95
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 42885228) is 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is CC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YSJQONLDEXPSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3S/c1-8(12(25)11-13(19)23(2)17(27)24(3)15(11)26)28-16-20-14(21-22-16)9-6-4-5-7-10(9)18/h4-8H,19H2,1-3H3,(H,20,21,22).
What are the key properties of 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 404.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 42885228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).