methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate

C24H18FN3O6 — CID 2537541

IUPACmethyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H18FN3O6/c1-34-20(30)13-28-23(32)18-9-15(21(31)17-10-16(25)7-8-19(17)29)11-26-22(18)27(24(28)33)12-14-5-3-2-4-6-14/h2-11,29H,12-13H2,1H3
InChIKeyOWOVLBLBBKMCRO-UHFFFAOYSA-N
MW463.42 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate

methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 2537541) has the molecular formula C24H18FN3O6 and a molecular weight of 463.42 g/mol. Its IUPAC name is methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate
PubChem CID2537541
Molecular FormulaC24H18FN3O6
Molecular Weight463.42 g/mol
Exact Mass463.12
IUPAC Namemethyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H18FN3O6/c1-34-20(30)13-28-23(32)18-9-15(21(31)17-10-16(25)7-8-19(17)29)11-26-22(18)27(24(28)33)12-14-5-3-2-4-6-14/h2-11,29H,12-13H2,1H3
InChIKeyOWOVLBLBBKMCRO-UHFFFAOYSA-N
XLogP1.86
TPSA120.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate (CID 2537541) is methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate is COC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is OWOVLBLBBKMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O6/c1-34-20(30)13-28-23(32)18-9-15(21(31)17-10-16(25)7-8-19(17)29)11-26-22(18)27(24(28)33)12-14-5-3-2-4-6-14/h2-11,29H,12-13H2,1H3.
What are the key properties of methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate?
methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 463.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-6-(5-fluoro-2-hydroxybenzoyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 2537541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).