ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate

C23H28N6O4S — CID 19145358

IUPACethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2N)c1
InChIInChI=1S/C23H28N6O4S/c1-4-29(5-2)34(31,32)19-12-10-17(11-13-19)27-21-20(24)22(26-15-25-21)28-18-9-7-8-16(14-18)23(30)33-6-3/h7-15H,4-6,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyASKZMSKNLONFDM-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.75
Rot. Bonds10

About ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19145358) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID19145358
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Nameethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2N)c1
InChIInChI=1S/C23H28N6O4S/c1-4-29(5-2)34(31,32)19-12-10-17(11-13-19)27-21-20(24)22(26-15-25-21)28-18-9-7-8-16(14-18)23(30)33-6-3/h7-15H,4-6,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyASKZMSKNLONFDM-UHFFFAOYSA-N
XLogP3.75
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate 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

ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
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-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22540736
4-[[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145319
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
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 ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate (CID 19145358) is ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Nc3ccc(S(=O)(=O)N(CC)CC)cc3)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is ASKZMSKNLONFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-4-29(5-2)34(31,32)19-12-10-17(11-13-19)27-21-20(24)22(26-15-25-21)28-18-9-7-8-16(14-18)23(30)33-6-3/h7-15H,4-6,24H2,1-3H3,(H2,25,26,27,28).
What are the key properties of ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 484.58 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19145358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).