N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C17H21N5 — CID 59198292

IUPACN-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncc(C#Cc2cccc(N)c2)cn1
InChIInChI=1S/C17H21N5/c1-22(2)10-4-9-19-17-20-12-15(13-21-17)8-7-14-5-3-6-16(18)11-14/h3,5-6,11-13H,4,9-10,18H2,1-2H3,(H,19,20,21)
InChIKeyIQDKKGYEBPJYMY-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.82
Rot. Bonds5

About N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 59198292) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID59198292
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC NameN-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncc(C#Cc2cccc(N)c2)cn1
InChIInChI=1S/C17H21N5/c1-22(2)10-4-9-19-17-20-12-15(13-21-17)8-7-14-5-3-6-16(18)11-14/h3,5-6,11-13H,4,9-10,18H2,1-2H3,(H,19,20,21)
InChIKeyIQDKKGYEBPJYMY-UHFFFAOYSA-N
XLogP1.82
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloropyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79555337
N-(5-fluoropyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 115749816
N-(5-methoxypyrimidin-2-yl)-N',N'-dimethylbutane-1,4-diamine
CID 114600534
2-N-(4-aminophenyl)-4-N,6-N-bis[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58722838
5-(3-chloro-2-fluorophenyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 67281962
N-[5-(3-aminophenyl)-2-pyridinyl]-N',N'-dimethylethane-1,2-diamine
CID 94271829
2-N-[3-(dimethylamino)propyl]pyrido[3,4-g]quinazoline-2,10-diamine
CID 162657986
N-[4-(3-chlorophenyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 171499064
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
3-N-[3-(dimethylamino)propyl]benzene-1,2,3-triamine
CID 86225752
N-(4,6-dimethoxypyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 113292899
N',N'-dimethyl-N-(5-phenylpyrimidin-2-yl)ethane-1,2-diamine
CID 3613650

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 59198292) is N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ncc(C#Cc2cccc(N)c2)cn1.
What is the InChIKey of N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is IQDKKGYEBPJYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-22(2)10-4-9-19-17-20-12-15(13-21-17)8-7-14-5-3-6-16(18)11-14/h3,5-6,11-13H,4,9-10,18H2,1-2H3,(H,19,20,21).
What are the key properties of N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 295.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-aminophenyl)ethynyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 59198292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).