N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C16H16BrF3N4 — CID 171998614

IUPACN-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NC2CCN(Cc3cccc(Br)c3)C2)ncn1
InChIInChI=1S/C16H16BrF3N4/c17-12-3-1-2-11(6-12)8-24-5-4-13(9-24)23-15-7-14(16(18,19)20)21-10-22-15/h1-3,6-7,10,13H,4-5,8-9H2,(H,21,22,23)
InChIKeyWBIXEENOJZFJHC-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.94
Rot. Bonds4

About N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 171998614) has the molecular formula C16H16BrF3N4 and a molecular weight of 401.23 g/mol. Its IUPAC name is N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID171998614
Molecular FormulaC16H16BrF3N4
Molecular Weight401.23 g/mol
Exact Mass400.05
IUPAC NameN-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NC2CCN(Cc3cccc(Br)c3)C2)ncn1
InChIInChI=1S/C16H16BrF3N4/c17-12-3-1-2-11(6-12)8-24-5-4-13(9-24)23-15-7-14(16(18,19)20)21-10-22-15/h1-3,6-7,10,13H,4-5,8-9H2,(H,21,22,23)
InChIKeyWBIXEENOJZFJHC-UHFFFAOYSA-N
XLogP3.94
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171996026
6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998555
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172893141
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126876394
N-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171995859
N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172881664
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171326775
N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
CID 171998529
6-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171998279
N-[1-(1,3,4-oxadiazol-2-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889764
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 72859087
4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172902237

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 171998614) is N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NC2CCN(Cc3cccc(Br)c3)C2)ncn1.
What is the InChIKey of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is WBIXEENOJZFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4/c17-12-3-1-2-11(6-12)8-24-5-4-13(9-24)23-15-7-14(16(18,19)20)21-10-22-15/h1-3,6-7,10,13H,4-5,8-9H2,(H,21,22,23).
What are the key properties of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 401.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 171998614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).