(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate

C17H17FN4O5S — CID 9455367

IUPAC(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SCC(N)=O)nc(C)c1CCC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN4O5S/c1-9-12(10(2)21-17(20-9)28-8-15(19)23)4-6-16(24)27-14-7-11(18)3-5-13(14)22(25)26/h3,5,7H,4,6,8H2,1-2H3,(H2,19,23)
InChIKeyZMWVAGWEWHFFIM-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.26
Rot. Bonds8

About (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate

(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 9455367) has the molecular formula C17H17FN4O5S and a molecular weight of 408.41 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID9455367
Molecular FormulaC17H17FN4O5S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SCC(N)=O)nc(C)c1CCC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN4O5S/c1-9-12(10(2)21-17(20-9)28-8-15(19)23)4-6-16(24)27-14-7-11(18)3-5-13(14)22(25)26/h3,5,7H,4,6,8H2,1-2H3,(H2,19,23)
InChIKeyZMWVAGWEWHFFIM-UHFFFAOYSA-N
XLogP2.26
TPSA138.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate (CID 9455367) is (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is ZMWVAGWEWHFFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O5S/c1-9-12(10(2)21-17(20-9)28-8-15(19)23)4-6-16(24)27-14-7-11(18)3-5-13(14)22(25)26/h3,5,7H,4,6,8H2,1-2H3,(H2,19,23).
What are the key properties of (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate?
(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 408.41 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 9455367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).