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

C12H17ClFN3O2 — CID 89350729

IUPACtert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Nc1ncc(F)c(Cl)n1
InChIInChI=1S/C12H17ClFN3O2/c1-11(2,3)19-9(18)12(4,5)17-10-15-6-7(14)8(13)16-10/h6H,1-5H3,(H,15,16,17)
InChIKeyXKAMWPRCSBFIPU-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate (PubChem CID 89350729) has the molecular formula C12H17ClFN3O2 and a molecular weight of 289.74 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate
PubChem CID89350729
Molecular FormulaC12H17ClFN3O2
Molecular Weight289.74 g/mol
Exact Mass289.10
IUPAC Nametert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Nc1ncc(F)c(Cl)n1
InChIInChI=1S/C12H17ClFN3O2/c1-11(2,3)19-9(18)12(4,5)17-10-15-6-7(14)8(13)16-10/h6H,1-5H3,(H,15,16,17)
InChIKeyXKAMWPRCSBFIPU-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate 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 tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate (CID 89350729) is tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Nc1ncc(F)c(Cl)n1.
What is the InChIKey of tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate?
The InChIKey is XKAMWPRCSBFIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O2/c1-11(2,3)19-9(18)12(4,5)17-10-15-6-7(14)8(13)16-10/h6H,1-5H3,(H,15,16,17).
What are the key properties of tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate?
tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate has a molecular weight of 289.74 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 89350729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).