N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine

C16H21ClN4 — CID 62476091

IUPACN'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine
SMILESCc1cc(NCCCN(C)Cc2ccccc2)nc(Cl)n1
InChIInChI=1S/C16H21ClN4/c1-13-11-15(20-16(17)19-13)18-9-6-10-21(2)12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyJQDJUEMZSFQHOV-UHFFFAOYSA-N
MW304.83 g/mol
LogP3.37
Rot. Bonds7

About N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine

N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine (PubChem CID 62476091) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine
PubChem CID62476091
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC NameN'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine
SMILESCc1cc(NCCCN(C)Cc2ccccc2)nc(Cl)n1
InChIInChI=1S/C16H21ClN4/c1-13-11-15(20-16(17)19-13)18-9-6-10-21(2)12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyJQDJUEMZSFQHOV-UHFFFAOYSA-N
XLogP3.37
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 53.37
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

N'-benzyl-N-(2,5-dichloropyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 79639329
4-[(2-chloro-6-methylpyrimidin-4-yl)amino]butan-1-ol
CID 106842931
2-N-[3-(dimethylamino)propyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112913622
N'-benzyl-N-(6-ethylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 61236239
2-N-benzyl-4-N-[2-(dimethylamino)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112912774
4-[(2-chloro-6-methylpyrimidin-4-yl)amino]butanamide
CID 62482794
N-benzyl-2-chloro-N,6-dimethylpyrimidin-4-amine
CID 62477780
N-(2-chloro-6-phenylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82460895
2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine
CID 53491181
2-chloro-N-(4-methoxybutyl)-6-methylpyrimidin-4-amine
CID 62480987
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

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine (CID 62476091) is N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine is Cc1cc(NCCCN(C)Cc2ccccc2)nc(Cl)n1.
What is the InChIKey of N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is JQDJUEMZSFQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-13-11-15(20-16(17)19-13)18-9-6-10-21(2)12-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19,20).
What are the key properties of N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine?
N'-benzyl-N-(2-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 304.83 g/mol, XLogP of 3.37, 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-chloro-6-methylpyrimidin-4-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 62476091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).