N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C25H31IN6 — CID 111207635

IUPACN-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C25H30N6.HI/c1-26-24(30-17-19-31(20-18-30)25-27-14-8-15-28-25)29-16-13-23(21-9-4-2-5-10-21)22-11-6-3-7-12-22;/h2-12,14-15,23H,13,16-20H2,1H3,(H,26,29);1H
InChIKeyOBJCXNBQQRUUKE-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.01
Rot. Bonds6

About N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207635) has the molecular formula C25H31IN6 and a molecular weight of 542.47 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207635
Molecular FormulaC25H31IN6
Molecular Weight542.47 g/mol
Exact Mass542.17
IUPAC NameN-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C25H30N6.HI/c1-26-24(30-17-19-31(20-18-30)25-27-14-8-15-28-25)29-16-13-23(21-9-4-2-5-10-21)22-11-6-3-7-12-22;/h2-12,14-15,23H,13,16-20H2,1H3,(H,26,29);1H
InChIKeyOBJCXNBQQRUUKE-UHFFFAOYSA-N
XLogP4.01
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207894
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750
N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206915
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205979
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207069
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722748

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207635) is N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC(c1ccccc1)c1ccccc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OBJCXNBQQRUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6.HI/c1-26-24(30-17-19-31(20-18-30)25-27-14-8-15-28-25)29-16-13-23(21-9-4-2-5-10-21)22-11-6-3-7-12-22;/h2-12,14-15,23H,13,16-20H2,1H3,(H,26,29);1H.
What are the key properties of N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).