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

C21H21N5O4S — CID 68894583

IUPAC4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccncc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H21N5O4S/c1-25-18-13-17(24-19(18)20(27)26(2)21(25)28)15-3-5-16(6-4-15)31(29,30)23-12-9-14-7-10-22-11-8-14/h3-8,10-11,13,23-24H,9,12H2,1-2H3
InChIKeyMUOKTLYXUKRPNH-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.15
Rot. Bonds6

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

4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 68894583) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID68894583
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccncc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H21N5O4S/c1-25-18-13-17(24-19(18)20(27)26(2)21(25)28)15-3-5-16(6-4-15)31(29,30)23-12-9-14-7-10-22-11-8-14/h3-8,10-11,13,23-24H,9,12H2,1-2H3
InChIKeyMUOKTLYXUKRPNH-UHFFFAOYSA-N
XLogP1.15
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

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-4-ylethyl)benzenesulfonamide?
The IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide (CID 68894583) is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)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-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide is Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccncc4)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-4-ylethyl)benzenesulfonamide?
The InChIKey is MUOKTLYXUKRPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-25-18-13-17(24-19(18)20(27)26(2)21(25)28)15-3-5-16(6-4-15)31(29,30)23-12-9-14-7-10-22-11-8-14/h3-8,10-11,13,23-24H,9,12H2,1-2H3.
What are the key properties of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 68894583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).