3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline

C12H12BrN3 — CID 107629774

IUPAC3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
SMILESCc1c(Br)cccc1NCc1ccncn1
InChIInChI=1S/C12H12BrN3/c1-9-11(13)3-2-4-12(9)15-7-10-5-6-14-8-16-10/h2-6,8,15H,7H2,1H3
InChIKeyTWNOTYDUOZXNOE-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.16
Rot. Bonds3

About 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline

3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline (PubChem CID 107629774) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
PubChem CID107629774
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
SMILESCc1c(Br)cccc1NCc1ccncn1
InChIInChI=1S/C12H12BrN3/c1-9-11(13)3-2-4-12(9)15-7-10-5-6-14-8-16-10/h2-6,8,15H,7H2,1H3
InChIKeyTWNOTYDUOZXNOE-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

3-chloro-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62759477
2-bromo-5-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 82762182
methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
CID 55109818
5-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62749598
4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 107609420
2-(pyrimidin-4-ylmethylamino)benzenesulfonamide
CID 114111495
2-(pyrimidin-4-ylmethylamino)benzonitrile
CID 62759502
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
CID 104857012
3-bromo-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107634111
3-bromo-2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 103818303
3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103697075
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline?
The IUPAC name of 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline (CID 107629774) is 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline?
The canonical SMILES for 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline is Cc1c(Br)cccc1NCc1ccncn1.
What is the InChIKey of 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline?
The InChIKey is TWNOTYDUOZXNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-9-11(13)3-2-4-12(9)15-7-10-5-6-14-8-16-10/h2-6,8,15H,7H2,1H3.
What are the key properties of 3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline?
3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)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-2-methyl-N-(pyrimidin-4-ylmethyl)aniline is sourced from PubChem (CID 107629774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).