N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine

C12H11BrFN3 — CID 133309861

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NCc2ccc(Br)cc2F)n1
InChIInChI=1S/C12H11BrFN3/c1-8-4-5-15-12(17-8)16-7-9-2-3-10(13)6-11(9)14/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyAEJJEPNBOQJUTC-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.30
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine

N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine (PubChem CID 133309861) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine
PubChem CID133309861
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NCc2ccc(Br)cc2F)n1
InChIInChI=1S/C12H11BrFN3/c1-8-4-5-15-12(17-8)16-7-9-2-3-10(13)6-11(9)14/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyAEJJEPNBOQJUTC-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

1-(4-bromo-2-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60962307
2-N-[(5-bromo-2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 116795672
N-[(4-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 43093210
N-[(4-bromo-2-fluorophenyl)methyl]pyrazin-2-amine
CID 149012639
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
N-[(4-bromo-2-fluorophenyl)methyl]-2,5-dimethylaniline
CID 43242955
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloropyridin-3-amine
CID 43689958
N-[2-(2-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 62959074
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine (CID 133309861) is N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine is Cc1ccnc(NCc2ccc(Br)cc2F)n1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine?
The InChIKey is AEJJEPNBOQJUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c1-8-4-5-15-12(17-8)16-7-9-2-3-10(13)6-11(9)14/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine 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 N-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 133309861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).