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

C25H22N4O5 — CID 27486753

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c(C)c1
InChIInChI=1S/C25H22N4O5/c1-15-5-7-18(16(2)10-15)27-22(30)13-28-19-4-3-9-26-23(19)24(31)29(25(28)32)12-17-6-8-20-21(11-17)34-14-33-20/h3-11H,12-14H2,1-2H3,(H,27,30)
InChIKeyKFLNCEZHSBYKFJ-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.59
Rot. Bonds5

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 27486753) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID27486753
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c(C)c1
InChIInChI=1S/C25H22N4O5/c1-15-5-7-18(16(2)10-15)27-22(30)13-28-19-4-3-9-26-23(19)24(31)29(25(28)32)12-17-6-8-20-21(11-17)34-14-33-20/h3-11H,12-14H2,1-2H3,(H,27,30)
InChIKeyKFLNCEZHSBYKFJ-UHFFFAOYSA-N
XLogP2.59
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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]acetamide
CID 18569462
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-[2-(4-chlorophenyl)-2-oxoethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 27555520
3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569469
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 16809357
N-(1,3-benzodioxol-5-ylmethyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240654
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18559906
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41240407

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]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide (CID 27486753) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c(C)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is KFLNCEZHSBYKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-15-5-7-18(16(2)10-15)27-22(30)13-28-19-4-3-9-26-23(19)24(31)29(25(28)32)12-17-6-8-20-21(11-17)34-14-33-20/h3-11H,12-14H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 458.47 g/mol, XLogP of 2.59, 5 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]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 27486753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).