ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate

C20H24Cl2N6O4 — CID 19142294

IUPACethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)C1
InChIInChI=1S/C20H24Cl2N6O4/c1-2-31-20(30)12-4-3-7-28(9-12)19-17(23)18(24-11-25-19)27-26-16(29)10-32-15-6-5-13(21)8-14(15)22/h5-6,8,11-12H,2-4,7,9-10,23H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyRWDYQDPKCAMVFD-UHFFFAOYSA-N
MW483.36 g/mol
LogP2.67
Rot. Bonds8

About ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19142294) has the molecular formula C20H24Cl2N6O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19142294
Molecular FormulaC20H24Cl2N6O4
Molecular Weight483.36 g/mol
Exact Mass482.12
IUPAC Nameethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)C1
InChIInChI=1S/C20H24Cl2N6O4/c1-2-31-20(30)12-4-3-7-28(9-12)19-17(23)18(24-11-25-19)27-26-16(29)10-32-15-6-5-13(21)8-14(15)22/h5-6,8,11-12H,2-4,7,9-10,23H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyRWDYQDPKCAMVFD-UHFFFAOYSA-N
XLogP2.67
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19137364
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-[5-amino-6-(ethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19135200
ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142289
ethyl 1-[5-amino-6-[2-(pyridine-3-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142287
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19135292
ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142266
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22544075

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate (CID 19142294) is ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is RWDYQDPKCAMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O4/c1-2-31-20(30)12-4-3-7-28(9-12)19-17(23)18(24-11-25-19)27-26-16(29)10-32-15-6-5-13(21)8-14(15)22/h5-6,8,11-12H,2-4,7,9-10,23H2,1H3,(H,26,29)(H,24,25,27).
What are the key properties of ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 483.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19142294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).