methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate

C17H14FN3O4 — CID 59556258

IUPACmethyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)OC)cc3)c(=O)c2cc1F
InChIInChI=1S/C17H14FN3O4/c1-19-14-8-13-11(7-12(14)18)15(22)21(17(24)20-13)10-5-3-9(4-6-10)16(23)25-2/h3-8,19H,1-2H3,(H,20,24)
InChIKeyICVRKIUOUALRKZ-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.65
Rot. Bonds3

About methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate

methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate (PubChem CID 59556258) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate
PubChem CID59556258
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Namemethyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)OC)cc3)c(=O)c2cc1F
InChIInChI=1S/C17H14FN3O4/c1-19-14-8-13-11(7-12(14)18)15(22)21(17(24)20-13)10-5-3-9(4-6-10)16(23)25-2/h3-8,19H,1-2H3,(H,20,24)
InChIKeyICVRKIUOUALRKZ-UHFFFAOYSA-N
XLogP1.65
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate (CID 59556258) is methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate is CNc1cc2[nH]c(=O)n(-c3ccc(C(=O)OC)cc3)c(=O)c2cc1F.
What is the InChIKey of methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate?
The InChIKey is ICVRKIUOUALRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-19-14-8-13-11(7-12(14)18)15(22)21(17(24)20-13)10-5-3-9(4-6-10)16(23)25-2/h3-8,19H,1-2H3,(H,20,24).
What are the key properties of methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate?
methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate has a molecular weight of 343.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoate is sourced from PubChem (CID 59556258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).