3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one

C11H11BrN4O — CID 79250886

IUPAC3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc(N)ccn2)c(=O)c1Br
InChIInChI=1S/C11H11BrN4O/c1-7-10(12)11(17)16(6-15-7)5-9-4-8(13)2-3-14-9/h2-4,6H,5H2,1H3,(H2,13,14)
InChIKeyRFIJTJDYUMCKPG-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.34
Rot. Bonds2

About 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one

3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one (PubChem CID 79250886) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one
PubChem CID79250886
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc(N)ccn2)c(=O)c1Br
InChIInChI=1S/C11H11BrN4O/c1-7-10(12)11(17)16(6-15-7)5-9-4-8(13)2-3-14-9/h2-4,6H,5H2,1H3,(H2,13,14)
InChIKeyRFIJTJDYUMCKPG-UHFFFAOYSA-N
XLogP1.34
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one (CID 79250886) is 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(Cc2cc(N)ccn2)c(=O)c1Br.
What is the InChIKey of 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is RFIJTJDYUMCKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-7-10(12)11(17)16(6-15-7)5-9-4-8(13)2-3-14-9/h2-4,6H,5H2,1H3,(H2,13,14).
What are the key properties of 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one has a molecular weight of 295.14 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 79250886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).