ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate

C15H13FN4O4 — CID 19744055

IUPACethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2cc(-c3ncc[nH]3)c(F)cc2c1=O
InChIInChI=1S/C15H13FN4O4/c1-2-24-12(21)7-20-14(22)9-5-10(16)8(13-17-3-4-18-13)6-11(9)19-15(20)23/h3-6H,2,7H2,1H3,(H,17,18)(H,19,23)
InChIKeyLLCAEUCXHJLJNE-UHFFFAOYSA-N
MW332.29 g/mol
LogP0.78
Rot. Bonds4

About ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate

ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate (PubChem CID 19744055) has the molecular formula C15H13FN4O4 and a molecular weight of 332.29 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate
PubChem CID19744055
Molecular FormulaC15H13FN4O4
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Nameethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c2cc(-c3ncc[nH]3)c(F)cc2c1=O
InChIInChI=1S/C15H13FN4O4/c1-2-24-12(21)7-20-14(22)9-5-10(16)8(13-17-3-4-18-13)6-11(9)19-15(20)23/h3-6H,2,7H2,1H3,(H,17,18)(H,19,23)
InChIKeyLLCAEUCXHJLJNE-UHFFFAOYSA-N
XLogP0.78
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate (CID 19744055) is ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate is CCOC(=O)Cn1c(=O)[nH]c2cc(-c3ncc[nH]3)c(F)cc2c1=O.
What is the InChIKey of ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate?
The InChIKey is LLCAEUCXHJLJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O4/c1-2-24-12(21)7-20-14(22)9-5-10(16)8(13-17-3-4-18-13)6-11(9)19-15(20)23/h3-6H,2,7H2,1H3,(H,17,18)(H,19,23).
What are the key properties of ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate?
ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate has a molecular weight of 332.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate is sourced from PubChem (CID 19744055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).