N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine

C15H18BrN3O2 — CID 106999618

IUPACN-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
SMILESCOc1nc(OCCCNCc2ccccc2)ncc1Br
InChIInChI=1S/C15H18BrN3O2/c1-20-14-13(16)11-18-15(19-14)21-9-5-8-17-10-12-6-3-2-4-7-12/h2-4,6-7,11,17H,5,8-10H2,1H3
InChIKeyCFIULOOEGWMUCP-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.81
Rot. Bonds8

About N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine

N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine (PubChem CID 106999618) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
PubChem CID106999618
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC NameN-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
SMILESCOc1nc(OCCCNCc2ccccc2)ncc1Br
InChIInChI=1S/C15H18BrN3O2/c1-20-14-13(16)11-18-15(19-14)21-9-5-8-17-10-12-6-3-2-4-7-12/h2-4,6-7,11,17H,5,8-10H2,1H3
InChIKeyCFIULOOEGWMUCP-UHFFFAOYSA-N
XLogP2.81
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
N-benzyl-3-(5-bromopyrimidin-4-yl)oxypropan-1-amine
CID 114783141
N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine
CID 114783230
N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
CID 114783130
2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
CID 107553157
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
5-bromo-2-(2-butoxyethoxy)-4-methoxypyrimidine
CID 106999157
N-benzyl-3-[(6-ethoxy-2-pyridinyl)oxy]propan-1-amine
CID 114783211
N-benzyl-2-(2-bromo-6-methoxyphenoxy)ethanamine
CID 83140186
N-benzyl-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]propan-1-amine
CID 114783134
N'-benzyl-N-(3-methoxypropyl)ethane-1,2-diamine;carbanide;methoxymethane;uranium(2+)
CID 169243785
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
CID 114783212

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine?
The IUPAC name of N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine (CID 106999618) is N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine.
What is the SMILES notation for N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine?
The canonical SMILES for N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine is COc1nc(OCCCNCc2ccccc2)ncc1Br.
What is the InChIKey of N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine?
The InChIKey is CFIULOOEGWMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-20-14-13(16)11-18-15(19-14)21-9-5-8-17-10-12-6-3-2-4-7-12/h2-4,6-7,11,17H,5,8-10H2,1H3.
What are the key properties of N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine?
N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine has a molecular weight of 352.23 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine is sourced from PubChem (CID 106999618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).