5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine

C13H20BrN3O2 — CID 66305819

IUPAC5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2COCCO2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)10-9(14)12(15-4)17-11(16-10)8-7-18-5-6-19-8/h8H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyQFFQBKKTDXRJGB-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.67
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine

5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine (PubChem CID 66305819) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine
PubChem CID66305819
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2COCCO2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)10-9(14)12(15-4)17-11(16-10)8-7-18-5-6-19-8/h8H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyQFFQBKKTDXRJGB-UHFFFAOYSA-N
XLogP2.67
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine
CID 66306424
5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-propylpyrimidin-4-amine
CID 66305829
5-bromo-2-(1,4-dioxan-2-yl)-N-ethyl-6-propylpyrimidin-4-amine
CID 66306953
2-(1,4-dioxan-2-yl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 65351822
5-bromo-6-tert-butyl-N-ethyl-2-(oxolan-3-yl)pyrimidin-4-amine
CID 66307213
2-(1,4-dioxan-2-yl)-5-ethyl-6-methyl-N-propylpyrimidin-4-amine
CID 65351825
5-bromo-4-chloro-2-(1,4-dioxan-2-yl)-6-propan-2-ylpyrimidine
CID 66292604
6-(1,4-dioxan-2-yl)-1,3,5-triazine-2,4-diamine
CID 112681592
2-(1,4-dioxan-2-yl)-N-methyl-6-phenylpyrimidin-4-amine
CID 65351630
5-bromo-4-chloro-6-cyclopropyl-2-(1,4-dioxan-2-yl)pyrimidine
CID 66292667
5-bromo-6-tert-butyl-N-ethyl-2-(2-methylcyclopropyl)pyrimidin-4-amine
CID 66306616
5-bromo-6-tert-butyl-2-(2,2-dimethylcyclopropyl)-N-ethylpyrimidin-4-amine
CID 107925707

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine (CID 66305819) is 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine is CNc1nc(C2COCCO2)nc(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine?
The InChIKey is QFFQBKKTDXRJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-13(2,3)10-9(14)12(15-4)17-11(16-10)8-7-18-5-6-19-8/h8H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine has a molecular weight of 330.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66305819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).