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

C24H19ClN4O5 — CID 27557424

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NCc1ccccc1Cl
InChIInChI=1S/C24H19ClN4O5/c25-17-5-2-1-4-16(17)11-27-21(30)13-28-18-6-3-9-26-22(18)23(31)29(24(28)32)12-15-7-8-19-20(10-15)34-14-33-19/h1-10H,11-14H2,(H,27,30)
InChIKeyVHEKHUADTKQEAE-UHFFFAOYSA-N
MW478.89 g/mol
LogP2.31
Rot. Bonds6

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 27557424) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID27557424
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NCc1ccccc1Cl
InChIInChI=1S/C24H19ClN4O5/c25-17-5-2-1-4-16(17)11-27-21(30)13-28-18-6-3-9-26-22(18)23(31)29(24(28)32)12-15-7-8-19-20(10-15)34-14-33-19/h1-10H,11-14H2,(H,27,30)
InChIKeyVHEKHUADTKQEAE-UHFFFAOYSA-N
XLogP2.31
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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[3,2-d]pyrimidin-1-yl]acetamide
CID 18569462
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[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 27486753
3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569469
N-benzyl-2-(3-benzyl-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetamide
CID 41233357
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
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-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41240480
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 16809357

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-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (CID 27557424) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]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-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide is O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NCc1ccccc1Cl.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is VHEKHUADTKQEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c25-17-5-2-1-4-16(17)11-27-21(30)13-28-18-6-3-9-26-22(18)23(31)29(24(28)32)12-15-7-8-19-20(10-15)34-14-33-19/h1-10H,11-14H2,(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-chlorophenyl)methyl]acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 478.89 g/mol, XLogP of 2.31, 6 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-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 27557424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).