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

C21H23Cl2N7O3S — CID 19145329

IUPAC4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2N)cc1
InChIInChI=1S/C21H23Cl2N7O3S/c1-3-30(4-2)34(32,33)15-8-6-14(7-9-15)27-19-18(24)20(26-12-25-19)28-29-21(31)16-10-5-13(22)11-17(16)23/h5-12H,3-4,24H2,1-2H3,(H,29,31)(H2,25,26,27,28)
InChIKeyJDNSKDRCILRAEN-UHFFFAOYSA-N
MW524.43 g/mol
LogP3.90
Rot. Bonds9

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

4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19145329) has the molecular formula C21H23Cl2N7O3S and a molecular weight of 524.43 g/mol. Its IUPAC name is 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19145329
Molecular FormulaC21H23Cl2N7O3S
Molecular Weight524.43 g/mol
Exact Mass523.10
IUPAC Name4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2N)cc1
InChIInChI=1S/C21H23Cl2N7O3S/c1-3-30(4-2)34(32,33)15-8-6-14(7-9-15)27-19-18(24)20(26-12-25-19)28-29-21(31)16-10-5-13(22)11-17(16)23/h5-12H,3-4,24H2,1-2H3,(H,29,31)(H2,25,26,27,28)
InChIKeyJDNSKDRCILRAEN-UHFFFAOYSA-N
XLogP3.90
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

N'-[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22544373
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279
4-[[5-amino-6-[2-(2-fluorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145323
4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145319
N'-[5-amino-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19134693
ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146373
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
N'-[5-amino-6-(propylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19135477
N'-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151724
N'-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19135671
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22545648

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19145329) is 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is JDNSKDRCILRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7O3S/c1-3-30(4-2)34(32,33)15-8-6-14(7-9-15)27-19-18(24)20(26-12-25-19)28-29-21(31)16-10-5-13(22)11-17(16)23/h5-12H,3-4,24H2,1-2H3,(H,29,31)(H2,25,26,27,28).
What are the key properties of 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 524.43 g/mol, XLogP of 3.90, 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-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19145329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).