N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C20H26IN7 — CID 111205635

IUPACN-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H25N7.HI/c1-21-19(24-10-7-16-15-25-18-6-3-2-5-17(16)18)26-11-13-27(14-12-26)20-22-8-4-9-23-20;/h2-6,8-9,15,25H,7,10-14H2,1H3,(H,21,24);1H
InChIKeyRBBNXZKAZCNPEW-UHFFFAOYSA-N
MW491.38 g/mol
LogP2.52
Rot. Bonds4

About N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111205635) has the molecular formula C20H26IN7 and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111205635
Molecular FormulaC20H26IN7
Molecular Weight491.38 g/mol
Exact Mass491.13
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C20H25N7.HI/c1-21-19(24-10-7-16-15-25-18-6-3-2-5-17(16)18)26-11-13-27(14-12-26)20-22-8-4-9-23-20;/h2-6,8-9,15,25H,7,10-14H2,1H3,(H,21,24);1H
InChIKeyRBBNXZKAZCNPEW-UHFFFAOYSA-N
XLogP2.52
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-(1H-indol-3-yl)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290264
N-[2-(1H-indol-3-yl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153494
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110996572
N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595951
N'-methyl-4-pyrimidin-2-yl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111207422
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207069
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188867
N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207923
3-benzyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724485
N'-methyl-N-(2-naphthalen-1-yloxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207070

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111205635) is N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is RBBNXZKAZCNPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7.HI/c1-21-19(24-10-7-16-15-25-18-6-3-2-5-17(16)18)26-11-13-27(14-12-26)20-22-8-4-9-23-20;/h2-6,8-9,15,25H,7,10-14H2,1H3,(H,21,24);1H.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111205635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).