2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide

C17H14N4O5 — CID 18569462

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21
InChIInChI=1S/C17H14N4O5/c18-14(22)8-20-11-2-1-5-19-15(11)16(23)21(17(20)24)7-10-3-4-12-13(6-10)26-9-25-12/h1-6H,7-9H2,(H2,18,22)
InChIKeyYFYCSTHHAXGURF-UHFFFAOYSA-N
MW354.32 g/mol
LogP-0.18
Rot. Bonds4

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 18569462) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID18569462
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21
InChIInChI=1S/C17H14N4O5/c18-14(22)8-20-11-2-1-5-19-15(11)16(23)21(17(20)24)7-10-3-4-12-13(6-10)26-9-25-12/h1-6H,7-9H2,(H2,18,22)
InChIKeyYFYCSTHHAXGURF-UHFFFAOYSA-N
XLogP-0.18
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-chlorophenyl)-2-oxoethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 27555520
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetamide
CID 7184752
3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569469
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 27557424
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 16809357
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 27486753
2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951992
ethyl 2-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 41233548
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 41233529
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41240357
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16842022
N-(1,3-benzodioxol-5-ylmethyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240654

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide (CID 18569462) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide is NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is YFYCSTHHAXGURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c18-14(22)8-20-11-2-1-5-19-15(11)16(23)21(17(20)24)7-10-3-4-12-13(6-10)26-9-25-12/h1-6H,7-9H2,(H2,18,22).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 354.32 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 18569462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).