N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H26IN7 — CID 120662343

IUPACN'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCc1c(C/N=C(\N)N2CCN(c3ncccn3)CC2)n(C)c2ccccc12.I
InChIInChI=1S/C20H25N7.HI/c1-15-16-6-3-4-7-17(16)25(2)18(15)14-24-19(21)26-10-12-27(13-11-26)20-22-8-5-9-23-20;/h3-9H,10-14H2,1-2H3,(H2,21,24);1H
InChIKeyOWDZPFFAVNBWBX-UHFFFAOYSA-N
MW491.38 g/mol
LogP2.53
Rot. Bonds3

About N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 120662343) has the molecular formula C20H26IN7 and a molecular weight of 491.38 g/mol. Its IUPAC name is N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID120662343
Molecular FormulaC20H26IN7
Molecular Weight491.38 g/mol
Exact Mass491.13
IUPAC NameN'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCc1c(C/N=C(\N)N2CCN(c3ncccn3)CC2)n(C)c2ccccc12.I
InChIInChI=1S/C20H25N7.HI/c1-15-16-6-3-4-7-17(16)25(2)18(15)14-24-19(21)26-10-12-27(13-11-26)20-22-8-5-9-23-20;/h3-9H,10-14H2,1-2H3,(H2,21,24);1H
InChIKeyOWDZPFFAVNBWBX-UHFFFAOYSA-N
XLogP2.53
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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'-[(3-methyl-1-benzofuran-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119147877
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148427
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998
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'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120602923
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120527
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626

Frequently Asked Questions

What is the IUPAC name of N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 120662343) is N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is Cc1c(C/N=C(\N)N2CCN(c3ncccn3)CC2)n(C)c2ccccc12.I.
What is the InChIKey of N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OWDZPFFAVNBWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7.HI/c1-15-16-6-3-4-7-17(16)25(2)18(15)14-24-19(21)26-10-12-27(13-11-26)20-22-8-5-9-23-20;/h3-9H,10-14H2,1-2H3,(H2,21,24);1H.
What are the key properties of N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,3-dimethylindol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120662343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).