4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C22H26N6O4S — CID 23477989

IUPAC4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H26N6O4S/c1-4-27(5-2)33(31,32)19-13-11-18(12-14-19)25-21-20(28(29)30)22(24-16-23-21)26(3)15-17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,23,24,25)
InChIKeyHECPRVBCUGQSMM-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.80
Rot. Bonds10

About 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 23477989) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID23477989
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H26N6O4S/c1-4-27(5-2)33(31,32)19-13-11-18(12-14-19)25-21-20(28(29)30)22(24-16-23-21)26(3)15-17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,23,24,25)
InChIKeyHECPRVBCUGQSMM-UHFFFAOYSA-N
XLogP3.80
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide 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-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
4-N-benzyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478078
N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
CID 22527923
4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527799
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 23477989) is 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(N(C)Cc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is HECPRVBCUGQSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-4-27(5-2)33(31,32)19-13-11-18(12-14-19)25-21-20(28(29)30)22(24-16-23-21)26(3)15-17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 470.56 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 23477989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).