N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine

C15H19IN4 — CID 115620645

IUPACN'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1ncc(I)cn1)Cc1ccccc1
InChIInChI=1S/C15H19IN4/c1-20(12-13-6-3-2-4-7-13)9-5-8-17-15-18-10-14(16)11-19-15/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,17,18,19)
InChIKeyHDXOHGBYVSXQRS-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.02
Rot. Bonds7

About N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine

N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine (PubChem CID 115620645) has the molecular formula C15H19IN4 and a molecular weight of 382.25 g/mol. Its IUPAC name is N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine
PubChem CID115620645
Molecular FormulaC15H19IN4
Molecular Weight382.25 g/mol
Exact Mass382.07
IUPAC NameN'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1ncc(I)cn1)Cc1ccccc1
InChIInChI=1S/C15H19IN4/c1-20(12-13-6-3-2-4-7-13)9-5-8-17-15-18-10-14(16)11-19-15/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,17,18,19)
InChIKeyHDXOHGBYVSXQRS-UHFFFAOYSA-N
XLogP3.02
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine (CID 115620645) is N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine is CN(CCCNc1ncc(I)cn1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is HDXOHGBYVSXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN4/c1-20(12-13-6-3-2-4-7-13)9-5-8-17-15-18-10-14(16)11-19-15/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,17,18,19).
What are the key properties of N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine?
N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 382.25 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 115620645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).