5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine

C8H12BrN3O2 — CID 4036586

IUPAC5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine
SMILESCOC(CNc1ncc(Br)cn1)OC
InChIInChI=1S/C8H12BrN3O2/c1-13-7(14-2)5-12-8-10-3-6(9)4-11-8/h3-4,7H,5H2,1-2H3,(H,10,11,12)
InChIKeyPVJJQCGQWHXHNS-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.27
Rot. Bonds5

About 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine

5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine (PubChem CID 4036586) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine
PubChem CID4036586
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine
SMILESCOC(CNc1ncc(Br)cn1)OC
InChIInChI=1S/C8H12BrN3O2/c1-13-7(14-2)5-12-8-10-3-6(9)4-11-8/h3-4,7H,5H2,1-2H3,(H,10,11,12)
InChIKeyPVJJQCGQWHXHNS-UHFFFAOYSA-N
XLogP1.27
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine (CID 4036586) is 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine is COC(CNc1ncc(Br)cn1)OC.
What is the InChIKey of 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine?
The InChIKey is PVJJQCGQWHXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-13-7(14-2)5-12-8-10-3-6(9)4-11-8/h3-4,7H,5H2,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine?
5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine has a molecular weight of 262.11 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine is sourced from PubChem (CID 4036586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).