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

C17H20BrFN4 — CID 172902521

IUPACN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine
SMILESCN(c1ccncn1)C1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H20BrFN4/c1-22(17-6-7-20-12-21-17)14-3-2-8-23(11-14)10-13-4-5-16(19)15(18)9-13/h4-7,9,12,14H,2-3,8,10-11H2,1H3
InChIKeyPUZIBYRTPZOFSM-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.48
Rot. Bonds4

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

N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine (PubChem CID 172902521) has the molecular formula C17H20BrFN4 and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine
PubChem CID172902521
Molecular FormulaC17H20BrFN4
Molecular Weight379.28 g/mol
Exact Mass378.09
IUPAC NameN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine
SMILESCN(c1ccncn1)C1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H20BrFN4/c1-22(17-6-7-20-12-21-17)14-3-2-8-23(11-14)10-13-4-5-16(19)15(18)9-13/h4-7,9,12,14H,2-3,8,10-11H2,1H3
InChIKeyPUZIBYRTPZOFSM-UHFFFAOYSA-N
XLogP3.48
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172902398
N-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methoxy-N-methylpyrimidin-4-amine
CID 171999445
N-[1-[(3-fluoro-4-pyridinyl)methyl]pyrrolidin-3-yl]-N-methylpyrimidin-4-amine
CID 171995236
N-[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-N-methylpyrimidin-4-amine
CID 171998300
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 171996805
4-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172893269
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
4-N,6-N,6-N-trimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-4,6-diamine
CID 172893202
2-cyclopropyl-N-methyl-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172904420

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine (CID 172902521) is N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine is CN(c1ccncn1)C1CCCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine?
The InChIKey is PUZIBYRTPZOFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4/c1-22(17-6-7-20-12-21-17)14-3-2-8-23(11-14)10-13-4-5-16(19)15(18)9-13/h4-7,9,12,14H,2-3,8,10-11H2,1H3.
What are the key properties of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine?
N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine has a molecular weight of 379.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 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]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 172902521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).