4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C22H26N6O5S — CID 22527908

IUPAC4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCOc1ccccc1Nc1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H26N6O5S/c1-4-27(5-2)34(31,32)17-13-11-16(12-14-17)25-21-20(28(29)30)22(24-15-23-21)26-18-9-7-8-10-19(18)33-6-3/h7-15H,4-6H2,1-3H3,(H2,23,24,25,26)
InChIKeyBPOHYAYPUNFNBM-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.30
Rot. Bonds11

About 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 22527908) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID22527908
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Name4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCOc1ccccc1Nc1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H26N6O5S/c1-4-27(5-2)34(31,32)17-13-11-16(12-14-17)25-21-20(28(29)30)22(24-15-23-21)26-18-9-7-8-10-19(18)33-6-3/h7-15H,4-6H2,1-3H3,(H2,23,24,25,26)
InChIKeyBPOHYAYPUNFNBM-UHFFFAOYSA-N
XLogP4.30
TPSA139.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527799
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527842
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 22527908) is 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCOc1ccccc1Nc1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is BPOHYAYPUNFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-4-27(5-2)34(31,32)17-13-11-16(12-14-17)25-21-20(28(29)30)22(24-15-23-21)26-18-9-7-8-10-19(18)33-6-3/h7-15H,4-6H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 486.55 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 22527908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).