4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide

C21H21N5O5S — CID 10310578

IUPAC4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCOc4ccccn4)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H21N5O5S/c1-25-17-13-16(24-19(17)20(27)26(2)21(25)28)14-6-8-15(9-7-14)32(29,30)23-11-12-31-18-5-3-4-10-22-18/h3-10,13,23-24H,11-12H2,1-2H3
InChIKeyZSQIRYGBBDFTRD-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.98
Rot. Bonds7

About 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide

4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide (PubChem CID 10310578) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide
PubChem CID10310578
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCOc4ccccn4)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H21N5O5S/c1-25-17-13-16(24-19(17)20(27)26(2)21(25)28)14-6-8-15(9-7-14)32(29,30)23-11-12-31-18-5-3-4-10-22-18/h3-10,13,23-24H,11-12H2,1-2H3
InChIKeyZSQIRYGBBDFTRD-UHFFFAOYSA-N
XLogP0.98
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10238677
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10288169
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxypyridin-3-yl)benzenesulfonamide
CID 10288197
N-(6-methoxy-3-pyridinyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11503616
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide
CID 11525776
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(6-methoxy-3-pyridinyl)acetamide
CID 11584027
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 11649548
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide
CID 11676986
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 11677252
4-(1,3-diethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 44413096
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-((5-methoxypyridin-2-yl)methyl)benzenesulfonamide
CID 44413182
N-((5-methoxypyridin-2-yl)methyl)-4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 44413192

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide (CID 10310578) is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide is Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCOc4ccccn4)cc3)cc2n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
The InChIKey is ZSQIRYGBBDFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-25-17-13-16(24-19(17)20(27)26(2)21(25)28)14-6-8-15(9-7-14)32(29,30)23-11-12-31-18-5-3-4-10-22-18/h3-10,13,23-24H,11-12H2,1-2H3.
What are the key properties of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 10310578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).