1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine

C13H13BrFN3 — CID 106646006

IUPAC1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
SMILESCNC(c1ccnc(C)n1)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFN3/c1-8-17-7-6-11(18-8)13(16-2)9-4-3-5-10(14)12(9)15/h3-7,13,16H,1-2H3
InChIKeyVSGHKVZFZBVTKV-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.00
Rot. Bonds3

About 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine

1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine (PubChem CID 106646006) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
PubChem CID106646006
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
SMILESCNC(c1ccnc(C)n1)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFN3/c1-8-17-7-6-11(18-8)13(16-2)9-4-3-5-10(14)12(9)15/h3-7,13,16H,1-2H3
InChIKeyVSGHKVZFZBVTKV-UHFFFAOYSA-N
XLogP3.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-fluorophenyl)-N-methyl-1-quinolin-4-ylmethanamine
CID 106648191
1-isoquinolin-5-yl-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
CID 115530639
1-(3-fluoro-4-pyridinyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
CID 104738640
1-(3-bromo-2-fluorophenyl)-N-methyl-1-quinoxalin-6-ylmethanamine
CID 106645604
1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 107952904
1-(3-bromo-2-fluorophenyl)-1-(2-bromofuran-3-yl)-N-methylmethanamine
CID 106858995
1-(3-bromo-2-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 106647590
1-(3-bromo-2-fluorophenyl)-1-(4-bromothiophen-3-yl)-N-methylmethanamine
CID 107953374
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-bromo-2-fluorophenyl)-N-methylmethanamine
CID 107953930
1-(3-bromo-2-fluorophenyl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 106645505
(2,3-difluorophenyl)-(2-methylpyrimidin-4-yl)methanamine
CID 115530464
N-methyl-1-(2-methylpyrimidin-4-yl)-1-(3-phenyltriazol-4-yl)methanamine
CID 114688914

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine (CID 106646006) is 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine is CNC(c1ccnc(C)n1)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine?
The InChIKey is VSGHKVZFZBVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-8-17-7-6-11(18-8)13(16-2)9-4-3-5-10(14)12(9)15/h3-7,13,16H,1-2H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine?
1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine has a molecular weight of 310.17 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine is sourced from PubChem (CID 106646006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).