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

C12H17ClFN3O2 — CID 89350714

IUPACtert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H17ClFN3O2/c1-11(2,3)19-9(18)12(4,5)17-8-7(14)6-15-10(13)16-8/h6H,1-5H3,(H,15,16,17)
InChIKeyNPZVFVWYBYWVHY-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate (PubChem CID 89350714) has the molecular formula C12H17ClFN3O2 and a molecular weight of 289.74 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate
PubChem CID89350714
Molecular FormulaC12H17ClFN3O2
Molecular Weight289.74 g/mol
Exact Mass289.10
IUPAC Nametert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H17ClFN3O2/c1-11(2,3)19-9(18)12(4,5)17-8-7(14)6-15-10(13)16-8/h6H,1-5H3,(H,15,16,17)
InChIKeyNPZVFVWYBYWVHY-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

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Related Compounds

N-(2-chloro-5-fluoro-4-pyrimidyl)glycine
CID 91690988
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 66485417
Methyl 2-[(2-amino-5-fluoropyrimidin-4-yl)amino]acetate
CID 69059445
Ethyl 2-(1-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl)ethanoate
CID 86714773
[(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-yl] 2,2,2-trifluoroacetate
CID 87343991
2-[(4-Chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 89350647
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350712
Tert-butyl 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoate
CID 89350729
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]butanoic acid
CID 89350738
2-[(5-Fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89369792
Ethyl 2-[2-tert-butyl-2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinyl]acetate
CID 89402067
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-2-one
CID 89516919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate (CID 89350714) is tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Nc1nc(Cl)ncc1F.
What is the InChIKey of tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate?
The InChIKey is NPZVFVWYBYWVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O2/c1-11(2,3)19-9(18)12(4,5)17-8-7(14)6-15-10(13)16-8/h6H,1-5H3,(H,15,16,17).
What are the key properties of tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate?
tert-butyl 2-[(2-chloro-5-fluoropyrimidin-4-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-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 89350714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).