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

C27H25N5O5S — CID 68894647

IUPAC4-(1-benzyl-3-methyl-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(Cc2ccccc2)c1=O
InChIInChI=1S/C27H25N5O5S/c1-31-26(33)25-23(32(27(31)34)18-19-7-3-2-4-8-19)17-22(30-25)20-10-12-21(13-11-20)38(35,36)29-15-16-37-24-9-5-6-14-28-24/h2-14,17,29-30H,15-16,18H2,1H3
InChIKeyQBYPANDMDHNKCG-UHFFFAOYSA-N
MW531.59 g/mol
LogP2.50
Rot. Bonds9

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

4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide (PubChem CID 68894647) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is 4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide
PubChem CID68894647
Molecular FormulaC27H25N5O5S
Molecular Weight531.59 g/mol
Exact Mass531.16
IUPAC Name4-(1-benzyl-3-methyl-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(Cc2ccccc2)c1=O
InChIInChI=1S/C27H25N5O5S/c1-31-26(33)25-23(32(27(31)34)18-19-7-3-2-4-8-19)17-22(30-25)20-10-12-21(13-11-20)38(35,36)29-15-16-37-24-9-5-6-14-28-24/h2-14,17,29-30H,15-16,18H2,1H3
InChIKeyQBYPANDMDHNKCG-UHFFFAOYSA-N
XLogP2.50
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68897985
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 68894583
4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 68895701
4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 68893763
6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68894632
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68896947
N-benzyl-N-[2-[(6-chloro-3-pyridinyl)oxy]ethyl]-4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 87717524
N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11517958
1,3-dimethyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893990
6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68896833
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495410
N-[2-[benzyl(methyl)amino]ethyl]-3-(7-chloro-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxybenzenesulfonamide
CID 22325545

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide (CID 68894647) is 4-(1-benzyl-3-methyl-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-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(1-benzyl-3-methyl-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(Cc2ccccc2)c1=O.
What is the InChIKey of 4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
The InChIKey is QBYPANDMDHNKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-31-26(33)25-23(32(27(31)34)18-19-7-3-2-4-8-19)17-22(30-25)20-10-12-21(13-11-20)38(35,36)29-15-16-37-24-9-5-6-14-28-24/h2-14,17,29-30H,15-16,18H2,1H3.
What are the key properties of 4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide?
4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide has a molecular weight of 531.59 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 68894647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).