5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine

C13H16BrN5O — CID 122134164

IUPAC5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1cc(NCc2cnc(N(C)C)nc2)ncc1Br
InChIInChI=1S/C13H16BrN5O/c1-19(2)13-17-6-9(7-18-13)5-15-12-4-11(20-3)10(14)8-16-12/h4,6-8H,5H2,1-3H3,(H,15,16)
InChIKeyOHMHPKTUKWWZMK-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.32
Rot. Bonds5

About 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine

5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 122134164) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine
PubChem CID122134164
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1cc(NCc2cnc(N(C)C)nc2)ncc1Br
InChIInChI=1S/C13H16BrN5O/c1-19(2)13-17-6-9(7-18-13)5-15-12-4-11(20-3)10(14)8-16-12/h4,6-8H,5H2,1-3H3,(H,15,16)
InChIKeyOHMHPKTUKWWZMK-UHFFFAOYSA-N
XLogP2.32
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine (CID 122134164) is 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine is COc1cc(NCc2cnc(N(C)C)nc2)ncc1Br.
What is the InChIKey of 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is OHMHPKTUKWWZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-19(2)13-17-6-9(7-18-13)5-15-12-4-11(20-3)10(14)8-16-12/h4,6-8H,5H2,1-3H3,(H,15,16).
What are the key properties of 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine?
5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 338.21 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 122134164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).