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

C12H18ClFN4O2 — CID 86714773

IUPACethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate
SMILESCCOC(=O)CN(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H18ClFN4O2/c1-5-20-9(19)7-18(12(2,3)4)17-10-8(14)6-15-11(13)16-10/h6H,5,7H2,1-4H3,(H,15,16,17)
InChIKeyRQAZMGPTSKOOIU-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.26
Rot. Bonds5

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

ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate (PubChem CID 86714773) has the molecular formula C12H18ClFN4O2 and a molecular weight of 304.75 g/mol. Its IUPAC name is ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate
PubChem CID86714773
Molecular FormulaC12H18ClFN4O2
Molecular Weight304.75 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate
SMILESCCOC(=O)CN(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H18ClFN4O2/c1-5-20-9(19)7-18(12(2,3)4)17-10-8(14)6-15-11(13)16-10/h6H,5,7H2,1-4H3,(H,15,16,17)
InChIKeyRQAZMGPTSKOOIU-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate?
The IUPAC name of ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate (CID 86714773) is ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate.
What is the SMILES notation for ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate?
The canonical SMILES for ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate is CCOC(=O)CN(Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate?
The InChIKey is RQAZMGPTSKOOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4O2/c1-5-20-9(19)7-18(12(2,3)4)17-10-8(14)6-15-11(13)16-10/h6H,5,7H2,1-4H3,(H,15,16,17).
What are the key properties of ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate?
ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate has a molecular weight of 304.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl-[(2-chloro-5-fluoropyrimidin-4-yl)amino]amino]acetate is sourced from PubChem (CID 86714773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).