2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline

C12H12BrN3 — CID 62747320

IUPAC2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2ccccc2Br)n1
InChIInChI=1S/C12H12BrN3/c1-9-14-7-6-10(16-9)8-15-12-5-3-2-4-11(12)13/h2-7,15H,8H2,1H3
InChIKeyAZAQAADTFLTOMT-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.16
Rot. Bonds3

About 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline

2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline (PubChem CID 62747320) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
PubChem CID62747320
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2ccccc2Br)n1
InChIInChI=1S/C12H12BrN3/c1-9-14-7-6-10(16-9)8-15-12-5-3-2-4-11(12)13/h2-7,15H,8H2,1H3
InChIKeyAZAQAADTFLTOMT-UHFFFAOYSA-N
XLogP3.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline (CID 62747320) is 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline is Cc1nccc(CNc2ccccc2Br)n1.
What is the InChIKey of 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The InChIKey is AZAQAADTFLTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-9-14-7-6-10(16-9)8-15-12-5-3-2-4-11(12)13/h2-7,15H,8H2,1H3.
What are the key properties of 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline has a molecular weight of 278.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline is sourced from PubChem (CID 62747320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).