4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide

C17H29BrN6OS — CID 109459686

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)SC)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C17H29BrN6OS/c1-6-19-15(21-12-17(2,3)26-5)23-7-9-24(10-8-23)16-20-11-13(18)14(22-16)25-4/h11H,6-10,12H2,1-5H3,(H,19,21)
InChIKeyDRPSMTCEZUFINQ-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.48
Rot. Bonds6

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide (PubChem CID 109459686) has the molecular formula C17H29BrN6OS and a molecular weight of 445.43 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide
PubChem CID109459686
Molecular FormulaC17H29BrN6OS
Molecular Weight445.43 g/mol
Exact Mass444.13
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)SC)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C17H29BrN6OS/c1-6-19-15(21-12-17(2,3)26-5)23-7-9-24(10-8-23)16-20-11-13(18)14(22-16)25-4/h11H,6-10,12H2,1-5H3,(H,19,21)
InChIKeyDRPSMTCEZUFINQ-UHFFFAOYSA-N
XLogP2.48
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.48
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

4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 109459580
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-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109459746
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-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
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,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide
CID 109459806
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
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043194

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide (CID 109459686) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide is CCN/C(=N\CC(C)(C)SC)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide?
The InChIKey is DRPSMTCEZUFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN6OS/c1-6-19-15(21-12-17(2,3)26-5)23-7-9-24(10-8-23)16-20-11-13(18)14(22-16)25-4/h11H,6-10,12H2,1-5H3,(H,19,21).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide has a molecular weight of 445.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109459686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).