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

C12H12BrN3 — CID 62747499

IUPAC4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3/c1-9-14-7-6-12(16-9)8-15-11-4-2-10(13)3-5-11/h2-7,15H,8H2,1H3
InChIKeyGXQINZAHHKLNMK-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.16
Rot. Bonds3

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

4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline (PubChem CID 62747499) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
PubChem CID62747499
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3/c1-9-14-7-6-12(16-9)8-15-11-4-2-10(13)3-5-11/h2-7,15H,8H2,1H3
InChIKeyGXQINZAHHKLNMK-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62748569
3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747500
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 65435143
4-fluoro-3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62810194
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320
2-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 116795587
5-methyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidin-2-amine
CID 63207972
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 62746951
1-[4-[(2-methylpyrimidin-4-yl)methylamino]phenyl]imidazolidin-2-one
CID 62749296
N-[(2-methylpyrimidin-4-yl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 62748048
N,2-dimethyl-5-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747342
5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine
CID 103517973

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline (CID 62747499) is 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline is Cc1nccc(CNc2ccc(Br)cc2)n1.
What is the InChIKey of 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The InChIKey is GXQINZAHHKLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-9-14-7-6-12(16-9)8-15-11-4-2-10(13)3-5-11/h2-7,15H,8H2,1H3.
What are the key properties of 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
4-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 4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline is sourced from PubChem (CID 62747499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).