N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C17H22ClIN6O — CID 119164646

IUPACN'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1Cl.I
InChIInChI=1S/C17H21ClN6O.HI/c1-25-15-4-3-13(11-14(15)18)12-22-16(19)23-7-9-24(10-8-23)17-20-5-2-6-21-17;/h2-6,11H,7-10,12H2,1H3,(H2,19,22);1H
InChIKeyKFZLHYLRQBPYMV-UHFFFAOYSA-N
MW488.76 g/mol
LogP2.39
Rot. Bonds4

About N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119164646) has the molecular formula C17H22ClIN6O and a molecular weight of 488.76 g/mol. Its IUPAC name is N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119164646
Molecular FormulaC17H22ClIN6O
Molecular Weight488.76 g/mol
Exact Mass488.06
IUPAC NameN'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1Cl.I
InChIInChI=1S/C17H21ClN6O.HI/c1-25-15-4-3-13(11-14(15)18)12-22-16(19)23-7-9-24(10-8-23)17-20-5-2-6-21-17;/h2-6,11H,7-10,12H2,1H3,(H2,19,22);1H
InChIKeyKFZLHYLRQBPYMV-UHFFFAOYSA-N
XLogP2.39
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120064
N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120065
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120580542
N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
CID 122096001
N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119145914
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121203
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205419
4-pyrimidin-2-yl-N'-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 119117802
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111062155

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 119164646) is N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is COc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1Cl.I.
What is the InChIKey of N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KFZLHYLRQBPYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O.HI/c1-25-15-4-3-13(11-14(15)18)12-22-16(19)23-7-9-24(10-8-23)17-20-5-2-6-21-17;/h2-6,11H,7-10,12H2,1H3,(H2,19,22);1H.
What are the key properties of N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 488.76 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119164646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).