N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine

C16H18BrFN4 — CID 172902398

IUPACN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
SMILESFc1ccc(CN2CCCC(Nc3ccncn3)C2)cc1Br
InChIInChI=1S/C16H18BrFN4/c17-14-8-12(3-4-15(14)18)9-22-7-1-2-13(10-22)21-16-5-6-19-11-20-16/h3-6,8,11,13H,1-2,7,9-10H2,(H,19,20,21)
InChIKeyNCVQSZLIVGTOBM-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.45
Rot. Bonds4

About N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine

N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine (PubChem CID 172902398) has the molecular formula C16H18BrFN4 and a molecular weight of 365.25 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
PubChem CID172902398
Molecular FormulaC16H18BrFN4
Molecular Weight365.25 g/mol
Exact Mass364.07
IUPAC NameN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
SMILESFc1ccc(CN2CCCC(Nc3ccncn3)C2)cc1Br
InChIInChI=1S/C16H18BrFN4/c17-14-8-12(3-4-15(14)18)9-22-7-1-2-13(10-22)21-16-5-6-19-11-20-16/h3-6,8,11,13H,1-2,7,9-10H2,(H,19,20,21)
InChIKeyNCVQSZLIVGTOBM-UHFFFAOYSA-N
XLogP3.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171995771
N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine
CID 172902521
N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172893096
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
N-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172881471
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901558
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
6-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998734
6-methyl-N-[1-[(4-methylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171998278
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62593610

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine (CID 172902398) is N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine is Fc1ccc(CN2CCCC(Nc3ccncn3)C2)cc1Br.
What is the InChIKey of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
The InChIKey is NCVQSZLIVGTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4/c17-14-8-12(3-4-15(14)18)9-22-7-1-2-13(10-22)21-16-5-6-19-11-20-16/h3-6,8,11,13H,1-2,7,9-10H2,(H,19,20,21).
What are the key properties of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine has a molecular weight of 365.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 172902398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).