ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate

C12H18ClFN4O2 — CID 89402067

IUPACethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate
SMILESCCOC(=O)CNN(c1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H18ClFN4O2/c1-5-20-9(19)7-16-18(12(2,3)4)10-8(14)6-15-11(13)17-10/h6,16H,5,7H2,1-4H3
InChIKeyKSZQFKRIYCISBE-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate

ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate (PubChem CID 89402067) has the molecular formula C12H18ClFN4O2 and a molecular weight of 304.75 g/mol. Its IUPAC name is ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate
PubChem CID89402067
Molecular FormulaC12H18ClFN4O2
Molecular Weight304.75 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate
SMILESCCOC(=O)CNN(c1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H18ClFN4O2/c1-5-20-9(19)7-16-18(12(2,3)4)10-8(14)6-15-11(13)17-10/h6,16H,5,7H2,1-4H3
InChIKeyKSZQFKRIYCISBE-UHFFFAOYSA-N
XLogP1.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate?
The IUPAC name of ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate (CID 89402067) is ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate.
What is the SMILES notation for ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate?
The canonical SMILES for ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate is CCOC(=O)CNN(c1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate?
The InChIKey is KSZQFKRIYCISBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4O2/c1-5-20-9(19)7-16-18(12(2,3)4)10-8(14)6-15-11(13)17-10/h6,16H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate?
ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate has a molecular weight of 304.75 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate is sourced from PubChem (CID 89402067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).