N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C22H31N7O — CID 111207894

IUPACN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N7O/c1-23-21(28-10-12-29(13-11-28)22-24-8-5-9-25-22)26-18-20(19-6-3-2-4-7-19)27-14-16-30-17-15-27/h2-9,20H,10-18H2,1H3,(H,23,26)
InChIKeyOOQKEDYOCOUBCF-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.25
Rot. Bonds5

About N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207894) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207894
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC NameN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N7O/c1-23-21(28-10-12-29(13-11-28)22-24-8-5-9-25-22)26-18-20(19-6-3-2-4-7-19)27-14-16-30-17-15-27/h2-9,20H,10-18H2,1H3,(H,23,26)
InChIKeyOOQKEDYOCOUBCF-UHFFFAOYSA-N
XLogP1.25
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207552
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206684
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961570
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221324
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442178
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962068
N'-methyl-N-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221646
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722762
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205687

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207894) is N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is OOQKEDYOCOUBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-23-21(28-10-12-29(13-11-28)22-24-8-5-9-25-22)26-18-20(19-6-3-2-4-7-19)27-14-16-30-17-15-27/h2-9,20H,10-18H2,1H3,(H,23,26).
What are the key properties of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 409.54 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).