2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H24ClN5O5 — CID 53043189

IUPAC2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24ClN5O5/c1-3-31-23-22(15(2)28-31)29(25(34)30(24(23)33)13-16-6-4-5-7-18(16)26)14-21(32)27-17-8-9-19-20(12-17)36-11-10-35-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,27,32)
InChIKeyXPVGSCVFFYNVRB-UHFFFAOYSA-N
MW509.95 g/mol
LogP2.80
Rot. Bonds6

About 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 53043189) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID53043189
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24ClN5O5/c1-3-31-23-22(15(2)28-31)29(25(34)30(24(23)33)13-16-6-4-5-7-18(16)26)14-21(32)27-17-8-9-19-20(12-17)36-11-10-35-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,27,32)
InChIKeyXPVGSCVFFYNVRB-UHFFFAOYSA-N
XLogP2.80
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043214
N-(3,4-dimethylphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023253
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627
N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023243
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 53050500
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 74526408
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53023251
3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide
CID 25161961
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115
N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 55804557
N-(1,3-benzodioxol-5-yl)-2-[1-(3-chloro-2-methylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 20944100

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 53043189) is 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCn1nc(C)c2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is XPVGSCVFFYNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c1-3-31-23-22(15(2)28-31)29(25(34)30(24(23)33)13-16-6-4-5-7-18(16)26)14-21(32)27-17-8-9-19-20(12-17)36-11-10-35-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,27,32).
What are the key properties of 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 509.95 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 53043189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).