4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide

C19H22BrN7O — CID 109459738

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C19H22BrN7O/c1-22-18(23-12-15-5-3-14(11-21)4-6-15)26-7-9-27(10-8-26)19-24-13-16(20)17(25-19)28-2/h3-6,13H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyNDCSQVSROHBTEZ-UHFFFAOYSA-N
MW444.34 g/mol
LogP2.02
Rot. Bonds4

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide

4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 109459738) has the molecular formula C19H22BrN7O and a molecular weight of 444.34 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID109459738
Molecular FormulaC19H22BrN7O
Molecular Weight444.34 g/mol
Exact Mass443.11
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(c2ncc(Br)c(OC)n2)CC1
InChIInChI=1S/C19H22BrN7O/c1-22-18(23-12-15-5-3-14(11-21)4-6-15)26-7-9-27(10-8-26)19-24-13-16(20)17(25-19)28-2/h3-6,13H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyNDCSQVSROHBTEZ-UHFFFAOYSA-N
XLogP2.02
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.02
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'-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-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
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-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109459853
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'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 109459538
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,N'-diethylpiperazine-1-carboximidamide
CID 109459644
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'-methyl-N-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109459611

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 109459738) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(C#N)cc1)N1CCN(c2ncc(Br)c(OC)n2)CC1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is NDCSQVSROHBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN7O/c1-22-18(23-12-15-5-3-14(11-21)4-6-15)26-7-9-27(10-8-26)19-24-13-16(20)17(25-19)28-2/h3-6,13H,7-10,12H2,1-2H3,(H,22,23).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 444.34 g/mol, XLogP of 2.02, 4 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-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109459738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).