2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H34IN7O3 — CID 111376987

IUPAC2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCN(c2ncccn2)CC1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H33N7O3.HI/c1-23-21(27-16-17-14-18(30-2)20(32-4)19(15-17)31-3)24-8-9-28-10-12-29(13-11-28)22-25-6-5-7-26-22;/h5-7,14-15H,8-13,16H2,1-4H3,(H2,23,24,27);1H
InChIKeyFLVITMUNFVXPJO-UHFFFAOYSA-N
MW571.46 g/mol
LogP1.61
Rot. Bonds9

About 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376987) has the molecular formula C22H34IN7O3 and a molecular weight of 571.46 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111376987
Molecular FormulaC22H34IN7O3
Molecular Weight571.46 g/mol
Exact Mass571.18
IUPAC Name2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCN(c2ncccn2)CC1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H33N7O3.HI/c1-23-21(27-16-17-14-18(30-2)20(32-4)19(15-17)31-3)24-8-9-28-10-12-29(13-11-28)22-25-6-5-7-26-22;/h5-7,14-15H,8-13,16H2,1-4H3,(H2,23,24,27);1H
InChIKeyFLVITMUNFVXPJO-UHFFFAOYSA-N
XLogP1.61
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377967
N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111205746
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415268
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111845689
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111955236
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110980986
2-methyl-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940892

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376987) is 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN1CCN(c2ncccn2)CC1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FLVITMUNFVXPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O3.HI/c1-23-21(27-16-17-14-18(30-2)20(32-4)19(15-17)31-3)24-8-9-28-10-12-29(13-11-28)22-25-6-5-7-26-22;/h5-7,14-15H,8-13,16H2,1-4H3,(H2,23,24,27);1H.
What are the key properties of 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 571.46 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).