N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C18H31N7O — CID 111206968

IUPACN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H31N7O/c1-19-17(22-15-16-5-3-8-23(16)13-14-26-2)24-9-11-25(12-10-24)18-20-6-4-7-21-18/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,19,22)
InChIKeyRZPNVYXCTKHUHC-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.28
Rot. Bonds6

About N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111206968) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111206968
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H31N7O/c1-19-17(22-15-16-5-3-8-23(16)13-14-26-2)24-9-11-25(12-10-24)18-20-6-4-7-21-18/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,19,22)
InChIKeyRZPNVYXCTKHUHC-UHFFFAOYSA-N
XLogP0.28
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.28
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-[(1-butylpiperidin-2-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207901
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N'-methyl-N-[(4-methylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205460
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221122
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748660
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205979
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-4-pyridin-2-ylpiperidine-1-carboxamide
CID 154799785
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244755
4-(2-methoxyphenyl)-N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide
CID 111132847
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728546
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
1-cyclohexyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 110958674

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111206968) is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCC1CCCN1CCOC)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is RZPNVYXCTKHUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-19-17(22-15-16-5-3-8-23(16)13-14-26-2)24-9-11-25(12-10-24)18-20-6-4-7-21-18/h4,6-7,16H,3,5,8-15H2,1-2H3,(H,19,22).
What are the key properties of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 361.49 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111206968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).