5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one

C11H18BrN3O — CID 66310310

IUPAC5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNC(C)(C)C
InChIInChI=1S/C11H18BrN3O/c1-8-13-7-9(12)10(16)15(8)6-5-14-11(2,3)4/h7,14H,5-6H2,1-4H3
InChIKeyFNGNMCGGQNAWDL-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.70
Rot. Bonds3

About 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66310310) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one
PubChem CID66310310
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNC(C)(C)C
InChIInChI=1S/C11H18BrN3O/c1-8-13-7-9(12)10(16)15(8)6-5-14-11(2,3)4/h7,14H,5-6H2,1-4H3
InChIKeyFNGNMCGGQNAWDL-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one (CID 66310310) is 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCNC(C)(C)C.
What is the InChIKey of 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is FNGNMCGGQNAWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-8-13-7-9(12)10(16)15(8)6-5-14-11(2,3)4/h7,14H,5-6H2,1-4H3.
What are the key properties of 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 288.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).