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

C14H22BrN3O2 — CID 66306424

IUPAC5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine
SMILESCCNc1nc(C2COCCO2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-5-16-13-10(15)11(14(2,3)4)17-12(18-13)9-8-19-6-7-20-9/h9H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyVXVKAQGDURBCMR-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.06
Rot. Bonds3

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

5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine (PubChem CID 66306424) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine
PubChem CID66306424
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine
SMILESCCNc1nc(C2COCCO2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-5-16-13-10(15)11(14(2,3)4)17-12(18-13)9-8-19-6-7-20-9/h9H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyVXVKAQGDURBCMR-UHFFFAOYSA-N
XLogP3.06
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine (CID 66306424) is 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine is CCNc1nc(C2COCCO2)nc(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine?
The InChIKey is VXVKAQGDURBCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-5-16-13-10(15)11(14(2,3)4)17-12(18-13)9-8-19-6-7-20-9/h9H,5-8H2,1-4H3,(H,16,17,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(1,4-dioxan-2-yl)-N-ethylpyrimidin-4-amine has a molecular weight of 344.25 g/mol, XLogP of 3.06, 3 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-ethylpyrimidin-4-amine is sourced from PubChem (CID 66306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).