methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate

C18H16N4O5 — CID 91818452

IUPACmethyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)cc1
InChIInChI=1S/C18H16N4O5/c1-27-17(25)12-6-4-11(5-7-12)15(23)20-9-10-22-16(24)13-3-2-8-19-14(13)21-18(22)26/h2-8H,9-10H2,1H3,(H,20,23)(H,19,21,26)
InChIKeyOXOIPPJHTXGAIJ-UHFFFAOYSA-N
MW368.35 g/mol
LogP0.30
Rot. Bonds5

About methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate

methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate (PubChem CID 91818452) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate
PubChem CID91818452
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Namemethyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)cc1
InChIInChI=1S/C18H16N4O5/c1-27-17(25)12-6-4-11(5-7-12)15(23)20-9-10-22-16(24)13-3-2-8-19-14(13)21-18(22)26/h2-8H,9-10H2,1H3,(H,20,23)(H,19,21,26)
InChIKeyOXOIPPJHTXGAIJ-UHFFFAOYSA-N
XLogP0.30
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-3-methylsulfanylbenzamide
CID 119102277
ethyl 3-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoylamino]propanoate
CID 121180730
N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-2-pyrrol-1-ylacetamide
CID 91818482
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]acetamide
CID 91818477
N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119102270
2-(1,3-benzodioxol-5-yloxy)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]propanamide
CID 91818501
N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(fluoromethyl)benzamide
CID 167882426
3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786
methyl 2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)pyridine-3-carboxylate
CID 6619173
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate
CID 90500522
2-methoxy-N-[2-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)ethyl]benzamide
CID 71708256

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate (CID 91818452) is methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)cc1.
What is the InChIKey of methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate?
The InChIKey is OXOIPPJHTXGAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-27-17(25)12-6-4-11(5-7-12)15(23)20-9-10-22-16(24)13-3-2-8-19-14(13)21-18(22)26/h2-8H,9-10H2,1H3,(H,20,23)(H,19,21,26).
What are the key properties of methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate?
methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate has a molecular weight of 368.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 91818452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).