5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine

C9H13BrN4 — CID 131065097

IUPAC5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine
SMILESCN1CC(CNc2ncc(Br)cn2)C1
InChIInChI=1S/C9H13BrN4/c1-14-5-7(6-14)2-11-9-12-3-8(10)4-13-9/h3-4,7H,2,5-6H2,1H3,(H,11,12,13)
InChIKeyDUJFEUAIVRPOCG-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.21
Rot. Bonds3

About 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine

5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine (PubChem CID 131065097) has the molecular formula C9H13BrN4 and a molecular weight of 257.13 g/mol. Its IUPAC name is 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine
PubChem CID131065097
Molecular FormulaC9H13BrN4
Molecular Weight257.13 g/mol
Exact Mass256.03
IUPAC Name5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine
SMILESCN1CC(CNc2ncc(Br)cn2)C1
InChIInChI=1S/C9H13BrN4/c1-14-5-7(6-14)2-11-9-12-3-8(10)4-13-9/h3-4,7H,2,5-6H2,1H3,(H,11,12,13)
InChIKeyDUJFEUAIVRPOCG-UHFFFAOYSA-N
XLogP1.21
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine (CID 131065097) is 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine is CN1CC(CNc2ncc(Br)cn2)C1.
What is the InChIKey of 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine?
The InChIKey is DUJFEUAIVRPOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4/c1-14-5-7(6-14)2-11-9-12-3-8(10)4-13-9/h3-4,7H,2,5-6H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine?
5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine has a molecular weight of 257.13 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-methylazetidin-3-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 131065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).