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

C12H12BrN3 — CID 62747500

IUPAC3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN3/c1-9-14-6-5-12(16-9)8-15-11-4-2-3-10(13)7-11/h2-7,15H,8H2,1H3
InChIKeyONERPYIRCOKUJJ-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.16
Rot. Bonds3

About 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline

3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline (PubChem CID 62747500) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
PubChem CID62747500
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN3/c1-9-14-6-5-12(16-9)8-15-11-4-2-3-10(13)7-11/h2-7,15H,8H2,1H3
InChIKeyONERPYIRCOKUJJ-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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Related Compounds

4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747499
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 65435143
2-methyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrimidine
CID 62749480
N-[(2-methylpyrimidin-4-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62747530
3-butan-2-yloxy-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62749146
3-[2-(dimethylamino)ethoxy]-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62748054
3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
CID 122044243
tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
CID 107240029
4-fluoro-3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62810194
N-[(2-methylpyrimidin-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 62748416
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320
4-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62748569

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline (CID 62747500) is 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline is Cc1nccc(CNc2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The InChIKey is ONERPYIRCOKUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-9-14-6-5-12(16-9)8-15-11-4-2-3-10(13)7-11/h2-7,15H,8H2,1H3.
What are the key properties of 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
3-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 3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline is sourced from PubChem (CID 62747500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).