4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C22H27N7O3S — CID 19145319

IUPAC4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3C)c2N)cc1
InChIInChI=1S/C22H27N7O3S/c1-4-29(5-2)33(31,32)17-12-10-16(11-13-17)26-20-19(23)21(25-14-24-20)27-28-22(30)18-9-7-6-8-15(18)3/h6-14H,4-5,23H2,1-3H3,(H,28,30)(H2,24,25,26,27)
InChIKeyXSKJUKWGBYDTDA-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.90
Rot. Bonds9

About 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19145319) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19145319
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3C)c2N)cc1
InChIInChI=1S/C22H27N7O3S/c1-4-29(5-2)33(31,32)17-12-10-16(11-13-17)26-20-19(23)21(25-14-24-20)27-28-22(30)18-9-7-6-8-15(18)3/h6-14H,4-5,23H2,1-3H3,(H,28,30)(H2,24,25,26,27)
InChIKeyXSKJUKWGBYDTDA-UHFFFAOYSA-N
XLogP2.90
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145323
4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145329
N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 22546673
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
N'-[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 22547281
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19134881
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19148592
N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19146738
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19145319) is 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3C)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is XSKJUKWGBYDTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-4-29(5-2)33(31,32)17-12-10-16(11-13-17)26-20-19(23)21(25-14-24-20)27-28-22(30)18-9-7-6-8-15(18)3/h6-14H,4-5,23H2,1-3H3,(H,28,30)(H2,24,25,26,27).
What are the key properties of 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 469.57 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19145319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).