(5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

C17H12FN3O5S — CID 55536910

IUPAC(5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12FN3O5S/c1-9-14(16(27-2)20-15(19-9)12-4-3-7-25-12)17(22)26-13-8-10(18)5-6-11(13)21(23)24/h3-8H,1-2H3
InChIKeyMZEIOAYEHKRCSN-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.03
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate

(5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 55536910) has the molecular formula C17H12FN3O5S and a molecular weight of 389.36 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID55536910
Molecular FormulaC17H12FN3O5S
Molecular Weight389.36 g/mol
Exact Mass389.05
IUPAC Name(5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12FN3O5S/c1-9-14(16(27-2)20-15(19-9)12-4-3-7-25-12)17(22)26-13-8-10(18)5-6-11(13)21(23)24/h3-8H,1-2H3
InChIKeyMZEIOAYEHKRCSN-UHFFFAOYSA-N
XLogP4.03
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
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) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate (CID 55536910) is (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is CSc1nc(-c2ccco2)nc(C)c1C(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is MZEIOAYEHKRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O5S/c1-9-14(16(27-2)20-15(19-9)12-4-3-7-25-12)17(22)26-13-8-10(18)5-6-11(13)21(23)24/h3-8H,1-2H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate?
(5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 55536910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).