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

C12H11BrFN3 — CID 65435143

IUPAC4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H11BrFN3/c1-8-15-5-4-10(17-8)7-16-9-2-3-11(13)12(14)6-9/h2-6,16H,7H2,1H3
InChIKeyWTQRFTXFCNVPNM-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.30
Rot. Bonds3

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

4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline (PubChem CID 65435143) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
PubChem CID65435143
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC Name4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
SMILESCc1nccc(CNc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H11BrFN3/c1-8-15-5-4-10(17-8)7-16-9-2-3-11(13)12(14)6-9/h2-6,16H,7H2,1H3
InChIKeyWTQRFTXFCNVPNM-UHFFFAOYSA-N
XLogP3.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62810194
4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747499
3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747500
2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 107644035
5-chloro-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747144
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 62746951
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320
2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61066611
N,2-dimethyl-5-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747342
3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 62533698
2-methyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrimidine
CID 62749480
4-bromo-3-fluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 65437901

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline (CID 65435143) is 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline is Cc1nccc(CNc2ccc(Br)c(F)c2)n1.
What is the InChIKey of 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
The InChIKey is WTQRFTXFCNVPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c1-8-15-5-4-10(17-8)7-16-9-2-3-11(13)12(14)6-9/h2-6,16H,7H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline?
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline has a molecular weight of 296.14 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline is sourced from PubChem (CID 65435143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).