4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline

C11H9BrClN3 — CID 62758955

IUPAC4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1cncnc1
InChIInChI=1S/C11H9BrClN3/c12-9-1-2-11(10(13)3-9)16-6-8-4-14-7-15-5-8/h1-5,7,16H,6H2
InChIKeyZQYMRAXBXXDWFU-UHFFFAOYSA-N
MW298.57 g/mol
LogP3.50
Rot. Bonds3

About 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline

4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 62758955) has the molecular formula C11H9BrClN3 and a molecular weight of 298.57 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID62758955
Molecular FormulaC11H9BrClN3
Molecular Weight298.57 g/mol
Exact Mass296.97
IUPAC Name4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1cncnc1
InChIInChI=1S/C11H9BrClN3/c12-9-1-2-11(10(13)3-9)16-6-8-4-14-7-15-5-8/h1-5,7,16H,6H2
InChIKeyZQYMRAXBXXDWFU-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-(pyrimidin-5-ylmethyl)aniline
CID 62760795
4-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-2-chloroaniline
CID 114076417
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
CID 79710392
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841
4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979060
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
4-bromo-2-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 66164277
4-bromo-2-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102909447
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
3-chloro-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760794
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline (CID 62758955) is 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline is Clc1cc(Br)ccc1NCc1cncnc1.
What is the InChIKey of 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is ZQYMRAXBXXDWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3/c12-9-1-2-11(10(13)3-9)16-6-8-4-14-7-15-5-8/h1-5,7,16H,6H2.
What are the key properties of 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline?
4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 298.57 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 62758955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).