2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide

C16H26BrN7O2 — CID 109459580

IUPAC2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
SMILESCCNC(=O)C/N=C(\NCC)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C16H26BrN7O2/c1-4-18-13(25)11-21-15(19-5-2)23-6-8-24(9-7-23)16-20-10-12(17)14(22-16)26-3/h10H,4-9,11H2,1-3H3,(H,18,25)(H,19,21)
InChIKeySLOAWYPHXZSFME-UHFFFAOYSA-N
MW428.34 g/mol
LogP0.47
Rot. Bonds6

About 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide

2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide (PubChem CID 109459580) has the molecular formula C16H26BrN7O2 and a molecular weight of 428.34 g/mol. Its IUPAC name is 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
PubChem CID109459580
Molecular FormulaC16H26BrN7O2
Molecular Weight428.34 g/mol
Exact Mass427.13
IUPAC Name2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
SMILESCCNC(=O)C/N=C(\NCC)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C16H26BrN7O2/c1-4-18-13(25)11-21-15(19-5-2)23-6-8-24(9-7-23)16-20-10-12(17)14(22-16)26-3/h10H,4-9,11H2,1-3H3,(H,18,25)(H,19,21)
InChIKeySLOAWYPHXZSFME-UHFFFAOYSA-N
XLogP0.47
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
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

4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109459705
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109459515
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043193
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide
CID 109459686
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109459746
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043194
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459675
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 109459734
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide?
The IUPAC name of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide (CID 109459580) is 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide.
What is the SMILES notation for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide?
The canonical SMILES for 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide is CCNC(=O)C/N=C(\NCC)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide?
The InChIKey is SLOAWYPHXZSFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN7O2/c1-4-18-13(25)11-21-15(19-5-2)23-6-8-24(9-7-23)16-20-10-12(17)14(22-16)26-3/h10H,4-9,11H2,1-3H3,(H,18,25)(H,19,21).
What are the key properties of 2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide?
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide has a molecular weight of 428.34 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 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]-(ethylamino)methylidene]amino]-N-ethylacetamide is sourced from PubChem (CID 109459580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).