2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

C17H28BrN7O2 — CID 110043193

IUPAC2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C17H28BrN7O2/c1-5-6-19-16(21-12-14(26)23(2)3)24-7-9-25(10-8-24)17-20-11-13(18)15(22-17)27-4/h11H,5-10,12H2,1-4H3,(H,19,21)
InChIKeyDYZXXUGKOATEQV-UHFFFAOYSA-N
MW442.36 g/mol
LogP0.81
Rot. Bonds6

About 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043193) has the molecular formula C17H28BrN7O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043193
Molecular FormulaC17H28BrN7O2
Molecular Weight442.36 g/mol
Exact Mass441.15
IUPAC Name2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C17H28BrN7O2/c1-5-6-19-16(21-12-14(26)23(2)3)24-7-9-25(10-8-24)17-20-11-13(18)15(22-17)27-4/h11H,5-10,12H2,1-4H3,(H,19,21)
InChIKeyDYZXXUGKOATEQV-UHFFFAOYSA-N
XLogP0.81
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043194
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 109459580
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 109459734
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109459705
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109459853
N,N-dimethyl-2-[[propylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110037519
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459675
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109459515
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-butoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459483
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide
CID 109459686

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043193) is 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DYZXXUGKOATEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN7O2/c1-5-6-19-16(21-12-14(26)23(2)3)24-7-9-25(10-8-24)17-20-11-13(18)15(22-17)27-4/h11H,5-10,12H2,1-4H3,(H,19,21).
What are the key properties of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 442.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).