2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide

C21H20BrN5O3 — CID 75118516

IUPAC2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide
SMILESCN1C=C2C(N1)C(=O)N(Cc1ccccc1)C(=O)N2CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O3/c1-25-12-17-19(24-25)20(29)27(11-14-5-3-2-4-6-14)21(30)26(17)13-18(28)23-16-9-7-15(22)8-10-16/h2-10,12,19,24H,11,13H2,1H3,(H,23,28)
InChIKeyOEXRQQRCRIGXAK-UHFFFAOYSA-N
MW470.33 g/mol
LogP2.51
Rot. Bonds5

About 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide

2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide (PubChem CID 75118516) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide
PubChem CID75118516
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Name2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide
SMILESCN1C=C2C(N1)C(=O)N(Cc1ccccc1)C(=O)N2CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O3/c1-25-12-17-19(24-25)20(29)27(11-14-5-3-2-4-6-14)21(30)26(17)13-18(28)23-16-9-7-15(22)8-10-16/h2-10,12,19,24H,11,13H2,1H3,(H,23,28)
InChIKeyOEXRQQRCRIGXAK-UHFFFAOYSA-N
XLogP2.51
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(4-bromophenyl)acetamide
CID 9138324
2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
CID 15577957
methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892399
N-(4-bromophenyl)-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2580352
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 7819908
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-naphthalen-2-ylacetamide
CID 7819935
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7819637
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 4793539
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7819948
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
N-(4-bromophenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 66488904
N-(4-chlorophenyl)-2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 84571668

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide (CID 75118516) is 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide is CN1C=C2C(N1)C(=O)N(Cc1ccccc1)C(=O)N2CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide?
The InChIKey is OEXRQQRCRIGXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-25-12-17-19(24-25)20(29)27(11-14-5-3-2-4-6-14)21(30)26(17)13-18(28)23-16-9-7-15(22)8-10-16/h2-10,12,19,24H,11,13H2,1H3,(H,23,28).
What are the key properties of 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide?
2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide has a molecular weight of 470.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-2-methyl-5,7-dioxo-1,7a-dihydropyrazolo[4,3-d]pyrimidin-4-yl)-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 75118516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).