ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

C20H18Cl2N6O3 — CID 19146373

IUPACethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2N)cc1
InChIInChI=1S/C20H18Cl2N6O3/c1-2-31-20(30)11-3-6-13(7-4-11)26-17-16(23)18(25-10-24-17)27-28-19(29)14-8-5-12(21)9-15(14)22/h3-10H,2,23H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeySMORSCHHWWEHTB-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.04
Rot. Bonds7

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

ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 19146373) has the molecular formula C20H18Cl2N6O3 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
PubChem CID19146373
Molecular FormulaC20H18Cl2N6O3
Molecular Weight461.31 g/mol
Exact Mass460.08
IUPAC Nameethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2N)cc1
InChIInChI=1S/C20H18Cl2N6O3/c1-2-31-20(30)11-3-6-13(7-4-11)26-17-16(23)18(25-10-24-17)27-28-19(29)14-8-5-12(21)9-15(14)22/h3-10H,2,23H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeySMORSCHHWWEHTB-UHFFFAOYSA-N
XLogP4.04
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]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

N'-[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22544373
N'-[5-amino-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19134693
4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145329
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
N'-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151724
N'-[5-amino-6-(propylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19135477
N'-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19135671
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
N'-[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151719
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19149232
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (CID 19146373) is ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is SMORSCHHWWEHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O3/c1-2-31-20(30)11-3-6-13(7-4-11)26-17-16(23)18(25-10-24-17)27-28-19(29)14-8-5-12(21)9-15(14)22/h3-10H,2,23H2,1H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 461.31 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).