3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C21H21N5O5S — CID 74753879

IUPAC3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C2NC(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C21H21N5O5S/c1-25-12-16(19(27)23-14-7-9-15(10-8-14)32(22,30)31)17-18(25)20(28)26(21(29)24-17)11-13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,23,27)(H,24,29)(H2,22,30,31)
InChIKeyXQFYOZDPDFEYDF-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.59
Rot. Bonds5

About 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 74753879) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID74753879
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C2NC(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C21H21N5O5S/c1-25-12-16(19(27)23-14-7-9-15(10-8-14)32(22,30)31)17-18(25)20(28)26(21(29)24-17)11-13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,23,27)(H,24,29)(H2,22,30,31)
InChIKeyXQFYOZDPDFEYDF-UHFFFAOYSA-N
XLogP0.59
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451630
3-benzyl-N-(4-ethoxyphenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451634
3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74753913
2-hydrazinyl-N-(4-sulfamoylphenyl)benzamide
CID 62234840
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-sulfamoylphenyl)benzamide
CID 1194898
1-[(2-methylphenyl)methyl]-2-oxo-N-(4-sulfamoylphenyl)pyridine-3-carboxamide
CID 7597899
[2-oxo-2-(4-sulfamoylanilino)ethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2468863
CID 59587869
CID 59587869
3-bromo-2-chloro-N-(4-sulfamoylphenyl)benzamide
CID 103988954
3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74535108
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzenesulfonamide
CID 1187263
6-methyl-2-oxo-4-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 172640636

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 74753879) is 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CN1C=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C2NC(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XQFYOZDPDFEYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-25-12-16(19(27)23-14-7-9-15(10-8-14)32(22,30)31)17-18(25)20(28)26(21(29)24-17)11-13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,23,27)(H,24,29)(H2,22,30,31).
What are the key properties of 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-2,4-dioxo-N-(4-sulfamoylphenyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 74753879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).