tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate

C12H18ClN3O2 — CID 86633625

IUPACtert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate
SMILESCc1cc(N(C)CC(=O)OC(C)(C)C)nc(Cl)n1
InChIInChI=1S/C12H18ClN3O2/c1-8-6-9(15-11(13)14-8)16(5)7-10(17)18-12(2,3)4/h6H,7H2,1-5H3
InChIKeyNPQIBWYEWOFPAF-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate

tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate (PubChem CID 86633625) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate
PubChem CID86633625
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Nametert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate
SMILESCc1cc(N(C)CC(=O)OC(C)(C)C)nc(Cl)n1
InChIInChI=1S/C12H18ClN3O2/c1-8-6-9(15-11(13)14-8)16(5)7-10(17)18-12(2,3)4/h6H,7H2,1-5H3
InChIKeyNPQIBWYEWOFPAF-UHFFFAOYSA-N
XLogP2.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate?
The IUPAC name of tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate (CID 86633625) is tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate is Cc1cc(N(C)CC(=O)OC(C)(C)C)nc(Cl)n1.
What is the InChIKey of tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate?
The InChIKey is NPQIBWYEWOFPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8-6-9(15-11(13)14-8)16(5)7-10(17)18-12(2,3)4/h6H,7H2,1-5H3.
What are the key properties of tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate?
tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate has a molecular weight of 271.75 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloro-6-methylpyrimidin-4-yl)-methylamino]acetate is sourced from PubChem (CID 86633625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).