3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide

C22H27N5O4S — CID 16597082

IUPAC3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCCN(Cc1cccc(S(=O)(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O4S/c1-4-26(14-17-11-8-12-18(13-17)32(30,31)25(2)3)19-20(23)27(22(29)24-21(19)28)15-16-9-6-5-7-10-16/h5-13H,4,14-15,23H2,1-3H3,(H,24,28,29)
InChIKeyOPQLLRIFPFDOKP-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.44
Rot. Bonds8

About 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide

3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 16597082) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID16597082
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCCN(Cc1cccc(S(=O)(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O4S/c1-4-26(14-17-11-8-12-18(13-17)32(30,31)25(2)3)19-20(23)27(22(29)24-21(19)28)15-16-9-6-5-7-10-16/h5-13H,4,14-15,23H2,1-3H3,(H,24,28,29)
InChIKeyOPQLLRIFPFDOKP-UHFFFAOYSA-N
XLogP1.44
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide 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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylbenzenesulfonamide
CID 71463473
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-5-(dimethylsulfamoyl)-N-methylbenzamide
CID 55336680
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]-N,N-dimethylbenzamide
CID 55989757
6-amino-1-benzyl-5-[benzyl-[(2-chlorophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646156
6-amino-1-benzyl-5-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethylamino]pyrimidine-2,4-dione
CID 16597138
6-amino-1-benzyl-5-[ethyl-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 42931587
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848053
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 55605012
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 46595309
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide
CID 41332177

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide (CID 16597082) is 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide is CCN(Cc1cccc(S(=O)(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is OPQLLRIFPFDOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-4-26(14-17-11-8-12-18(13-17)32(30,31)25(2)3)19-20(23)27(22(29)24-21(19)28)15-16-9-6-5-7-10-16/h5-13H,4,14-15,23H2,1-3H3,(H,24,28,29).
What are the key properties of 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 16597082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).