N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine

C15H25BrN4O — CID 106997593

IUPACN-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
SMILESCOc1nc(NCCCN(C)C2CCCCC2)ncc1Br
InChIInChI=1S/C15H25BrN4O/c1-20(12-7-4-3-5-8-12)10-6-9-17-15-18-11-13(16)14(19-15)21-2/h11-12H,3-10H2,1-2H3,(H,17,18,19)
InChIKeyMAGLGXFOTFINLW-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.31
Rot. Bonds7

About N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine

N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine (PubChem CID 106997593) has the molecular formula C15H25BrN4O and a molecular weight of 357.30 g/mol. Its IUPAC name is N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
PubChem CID106997593
Molecular FormulaC15H25BrN4O
Molecular Weight357.30 g/mol
Exact Mass356.12
IUPAC NameN-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
SMILESCOc1nc(NCCCN(C)C2CCCCC2)ncc1Br
InChIInChI=1S/C15H25BrN4O/c1-20(12-7-4-3-5-8-12)10-6-9-17-15-18-11-13(16)14(19-15)21-2/h11-12H,3-10H2,1-2H3,(H,17,18,19)
InChIKeyMAGLGXFOTFINLW-UHFFFAOYSA-N
XLogP3.31
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine (CID 106997593) is N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine is COc1nc(NCCCN(C)C2CCCCC2)ncc1Br.
What is the InChIKey of N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The InChIKey is MAGLGXFOTFINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O/c1-20(12-7-4-3-5-8-12)10-6-9-17-15-18-11-13(16)14(19-15)21-2/h11-12H,3-10H2,1-2H3,(H,17,18,19).
What are the key properties of N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine has a molecular weight of 357.30 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 106997593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).