4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide

C15H25BrN6O3S — CID 109459538

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C15H25BrN6O3S/c1-17-14(18-5-4-10-26(3,23)24)21-6-8-22(9-7-21)15-19-11-12(16)13(20-15)25-2/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyYGRYZHZQDDBPOY-UHFFFAOYSA-N
MW449.38 g/mol
LogP0.38
Rot. Bonds6

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide (PubChem CID 109459538) has the molecular formula C15H25BrN6O3S and a molecular weight of 449.38 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
PubChem CID109459538
Molecular FormulaC15H25BrN6O3S
Molecular Weight449.38 g/mol
Exact Mass448.09
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C15H25BrN6O3S/c1-17-14(18-5-4-10-26(3,23)24)21-6-8-22(9-7-21)15-19-11-12(16)13(20-15)25-2/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyYGRYZHZQDDBPOY-UHFFFAOYSA-N
XLogP0.38
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459675
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109459853
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-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 109459734
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109459611
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
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-(2-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109459859
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-[(3-methyloxetan-3-yl)methyl]piperazine-1-carboximidamide
CID 109459808
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-diethylpiperazine-1-carboximidamide
CID 109459644
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 109459738

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide (CID 109459538) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide is C/N=C(\NCCCS(C)(=O)=O)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
The InChIKey is YGRYZHZQDDBPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN6O3S/c1-17-14(18-5-4-10-26(3,23)24)21-6-8-22(9-7-21)15-19-11-12(16)13(20-15)25-2/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide has a molecular weight of 449.38 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109459538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).