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

C15H25BrN4O — CID 106997333

IUPACN'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine
SMILESCOc1nc(N(CCCN)C2CCCCCC2)ncc1Br
InChIInChI=1S/C15H25BrN4O/c1-21-14-13(16)11-18-15(19-14)20(10-6-9-17)12-7-4-2-3-5-8-12/h11-12H,2-10,17H2,1H3
InChIKeyDGAFXABUMAINHX-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.13
Rot. Bonds6

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

N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine (PubChem CID 106997333) 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'-cycloheptylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine
PubChem CID106997333
Molecular FormulaC15H25BrN4O
Molecular Weight357.30 g/mol
Exact Mass356.12
IUPAC NameN'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine
SMILESCOc1nc(N(CCCN)C2CCCCCC2)ncc1Br
InChIInChI=1S/C15H25BrN4O/c1-21-14-13(16)11-18-15(19-14)20(10-6-9-17)12-7-4-2-3-5-8-12/h11-12H,2-10,17H2,1H3
InChIKeyDGAFXABUMAINHX-UHFFFAOYSA-N
XLogP3.13
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine?
The IUPAC name of N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine (CID 106997333) is N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine?
The canonical SMILES for N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine is COc1nc(N(CCCN)C2CCCCCC2)ncc1Br.
What is the InChIKey of N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine?
The InChIKey is DGAFXABUMAINHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O/c1-21-14-13(16)11-18-15(19-14)20(10-6-9-17)12-7-4-2-3-5-8-12/h11-12H,2-10,17H2,1H3.
What are the key properties of N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine?
N'-(5-bromo-4-methoxypyrimidin-2-yl)-N'-cycloheptylpropane-1,3-diamine has a molecular weight of 357.30 g/mol, XLogP of 3.13, 6 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'-cycloheptylpropane-1,3-diamine is sourced from PubChem (CID 106997333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).