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

C20H19N5O5S — CID 10288197

IUPAC4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1
InChIInChI=1S/C20H19N5O5S/c1-24-16-10-15(22-18(16)19(26)25(2)20(24)27)12-4-7-14(8-5-12)31(28,29)23-13-6-9-17(30-3)21-11-13/h4-11,22-23H,1-3H3
InChIKeyFIYWVLDBOIJBSP-UHFFFAOYSA-N
MW441.47 g/mol
LogP1.44
Rot. Bonds5

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

4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (PubChem CID 10288197) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
PubChem CID10288197
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Name4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1
InChIInChI=1S/C20H19N5O5S/c1-24-16-10-15(22-18(16)19(26)25(2)20(24)27)12-4-7-14(8-5-12)31(28,29)23-13-6-9-17(30-3)21-11-13/h4-11,22-23H,1-3H3
InChIKeyFIYWVLDBOIJBSP-UHFFFAOYSA-N
XLogP1.44
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (CID 10288197) is 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1.
What is the InChIKey of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The InChIKey is FIYWVLDBOIJBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-24-16-10-15(22-18(16)19(26)25(2)20(24)27)12-4-7-14(8-5-12)31(28,29)23-13-6-9-17(30-3)21-11-13/h4-11,22-23H,1-3H3.
What are the key properties of 4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 1.44, 5 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-(6-methoxy-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 10288197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).