N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine

C15H17BrFN3O — CID 83186680

IUPACN-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1nc(Oc2ccc(F)cc2Br)ncc1CNC(C)C
InChIInChI=1S/C15H17BrFN3O/c1-9(2)18-7-11-8-19-15(20-10(11)3)21-14-5-4-12(17)6-13(14)16/h4-6,8-9,18H,7H2,1-3H3
InChIKeyRRGZGOSINKUMQL-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.98
Rot. Bonds5

About N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine

N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 83186680) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
PubChem CID83186680
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC NameN-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1nc(Oc2ccc(F)cc2Br)ncc1CNC(C)C
InChIInChI=1S/C15H17BrFN3O/c1-9(2)18-7-11-8-19-15(20-10(11)3)21-14-5-4-12(17)6-13(14)16/h4-6,8-9,18H,7H2,1-3H3
InChIKeyRRGZGOSINKUMQL-UHFFFAOYSA-N
XLogP3.98
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(2-bromo-4-fluorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62297430
N-[[2-(2-bromo-4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43282598
N-[[2-(2-bromo-4-fluorophenoxy)-5-chloro-4-pyridinyl]methyl]propan-2-amine
CID 114928025
N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine
CID 43314300
1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83188917
N-[[4-methyl-2-[(6-methyl-3-pyridinyl)oxy]pyrimidin-5-yl]methyl]propan-2-amine
CID 83189037
N-[[2-(2-bromo-4-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83188048
N-[[4-(2,4-difluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-2-amine
CID 81253500
N-[[3-(2-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105406547
N-[[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83187779
[2-(4-fluoro-2-methylphenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83196772
[2-(2-bromo-4-methylphenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83188696

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine (CID 83186680) is N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine is Cc1nc(Oc2ccc(F)cc2Br)ncc1CNC(C)C.
What is the InChIKey of N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is RRGZGOSINKUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-9(2)18-7-11-8-19-15(20-10(11)3)21-14-5-4-12(17)6-13(14)16/h4-6,8-9,18H,7H2,1-3H3.
What are the key properties of N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine?
N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 354.22 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 83186680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).