N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine

C15H15Br2FN4 — CID 66854252

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine
SMILESFc1cc(Br)ccc1CNC1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C15H15Br2FN4/c16-11-2-1-10(14(18)5-11)6-19-13-3-4-22(9-13)15-20-7-12(17)8-21-15/h1-2,5,7-8,13,19H,3-4,6,9H2
InChIKeyJBCUKEKMQLHFBF-UHFFFAOYSA-N
MW430.12 g/mol
LogP3.51
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine

N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine (PubChem CID 66854252) has the molecular formula C15H15Br2FN4 and a molecular weight of 430.12 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine
PubChem CID66854252
Molecular FormulaC15H15Br2FN4
Molecular Weight430.12 g/mol
Exact Mass427.96
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine
SMILESFc1cc(Br)ccc1CNC1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C15H15Br2FN4/c16-11-2-1-10(14(18)5-11)6-19-13-3-4-22(9-13)15-20-7-12(17)8-21-15/h1-2,5,7-8,13,19H,3-4,6,9H2
InChIKeyJBCUKEKMQLHFBF-UHFFFAOYSA-N
XLogP3.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 140532256
N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68963775
1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87180659
N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine;hydrochloride
CID 87637814
(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 87180400
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87635685
N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
CID 66855357
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43317429
N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 115619711
N-[(5-bromo-2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127371

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine (CID 66854252) is N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine is Fc1cc(Br)ccc1CNC1CCN(c2ncc(Br)cn2)C1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine?
The InChIKey is JBCUKEKMQLHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2FN4/c16-11-2-1-10(14(18)5-11)6-19-13-3-4-22(9-13)15-20-7-12(17)8-21-15/h1-2,5,7-8,13,19H,3-4,6,9H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine has a molecular weight of 430.12 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 66854252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).