N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H30IN7 — CID 111207923

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(N(C)C)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H29N7.HI/c1-21-19(24-12-9-17-5-7-18(8-6-17)25(2)3)26-13-15-27(16-14-26)20-22-10-4-11-23-20;/h4-8,10-11H,9,12-16H2,1-3H3,(H,21,24);1H
InChIKeyPXJRZOKSZJGYKF-UHFFFAOYSA-N
MW495.41 g/mol
LogP2.10
Rot. Bonds5

About N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207923) has the molecular formula C20H30IN7 and a molecular weight of 495.41 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207923
Molecular FormulaC20H30IN7
Molecular Weight495.41 g/mol
Exact Mass495.16
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(N(C)C)cc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H29N7.HI/c1-21-19(24-12-9-17-5-7-18(8-6-17)25(2)3)26-13-15-27(16-14-26)20-22-10-4-11-23-20;/h4-8,10-11H,9,12-16H2,1-3H3,(H,21,24);1H
InChIKeyPXJRZOKSZJGYKF-UHFFFAOYSA-N
XLogP2.10
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205630
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130625
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
N'-methyl-4-pyrimidin-2-yl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111207422
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512349
N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205635
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N'-methyl-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207923) is N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(N(C)C)cc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PXJRZOKSZJGYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7.HI/c1-21-19(24-12-9-17-5-7-18(8-6-17)25(2)3)26-13-15-27(16-14-26)20-22-10-4-11-23-20;/h4-8,10-11H,9,12-16H2,1-3H3,(H,21,24);1H.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).