N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

C20H28N6O3 — CID 111205746

IUPACN'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H28N6O3/c1-21-19(25-8-10-26(11-9-25)20-22-6-5-7-23-20)24-14-15-12-16(27-2)18(29-4)17(13-15)28-3/h5-7,12-13H,8-11,14H2,1-4H3,(H,21,24)
InChIKeyYXNCYUTUEWEMNA-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.40
Rot. Bonds6

About N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111205746) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111205746
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC NameN'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H28N6O3/c1-21-19(25-8-10-26(11-9-25)20-22-6-5-7-23-20)24-14-15-12-16(27-2)18(29-4)17(13-15)28-3/h5-7,12-13H,8-11,14H2,1-4H3,(H,21,24)
InChIKeyYXNCYUTUEWEMNA-UHFFFAOYSA-N
XLogP1.40
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207995
N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207482
N'-methyl-4-pyrimidin-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111207128
N'-methyl-4-pyrimidin-2-yl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111205229
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376987
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111165499
N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130738
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961082
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 111205746) is N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is YXNCYUTUEWEMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-21-19(25-8-10-26(11-9-25)20-22-6-5-7-23-20)24-14-15-12-16(27-2)18(29-4)17(13-15)28-3/h5-7,12-13H,8-11,14H2,1-4H3,(H,21,24).
What are the key properties of N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 400.48 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111205746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).