N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine

C15H18Cl2N4 — CID 79639329

IUPACN'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1nc(Cl)ncc1Cl)Cc1ccccc1
InChIInChI=1S/C15H18Cl2N4/c1-21(11-12-6-3-2-4-7-12)9-5-8-18-14-13(16)10-19-15(17)20-14/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,18,19,20)
InChIKeyPCPBGCQIFDIJTQ-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.72
Rot. Bonds7

About N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine

N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine (PubChem CID 79639329) has the molecular formula C15H18Cl2N4 and a molecular weight of 325.24 g/mol. Its IUPAC name is N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine
PubChem CID79639329
Molecular FormulaC15H18Cl2N4
Molecular Weight325.24 g/mol
Exact Mass324.09
IUPAC NameN'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1nc(Cl)ncc1Cl)Cc1ccccc1
InChIInChI=1S/C15H18Cl2N4/c1-21(11-12-6-3-2-4-7-12)9-5-8-18-14-13(16)10-19-15(17)20-14/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,18,19,20)
InChIKeyPCPBGCQIFDIJTQ-UHFFFAOYSA-N
XLogP3.72
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[3-[benzyl(methyl)amino]propyl]-5-methylpyrimidine-2,4-diamine
CID 80771946
N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 62476091
N'-benzyl-N-(5-iodopyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115620645
N'-benzyl-N-(5-fluoropyrimidin-2-yl)-N'-methylpropane-1,3-diamine
CID 115749884
2-N-[3-[benzyl(methyl)amino]propyl]pyridine-2,3-diamine
CID 28903560
2-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-2,5-diamine
CID 102767271
2-N-[3-[benzyl(methyl)amino]propyl]pyrimidine-2,4-diamine
CID 116795430
4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136973680
2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 79631877
2,5-dichloro-N-(4-methoxybutyl)pyrimidin-4-amine
CID 79633123
N'-benzyl-N-(5-fluoroquinazolin-4-yl)-N'-methylpropane-1,3-diamine
CID 55855511
N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 104878492

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine (CID 79639329) is N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine is CN(CCCNc1nc(Cl)ncc1Cl)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is PCPBGCQIFDIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4/c1-21(11-12-6-3-2-4-7-12)9-5-8-18-14-13(16)10-19-15(17)20-14/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,18,19,20).
What are the key properties of N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 325.24 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 79639329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).