N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H31IN6O — CID 111207305

IUPACN-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H30N6O.HI/c1-3-23-20(27-13-15-28(16-14-27)21-24-11-6-12-25-21)26-17-22(9-10-22)18-7-4-5-8-19(18)29-2;/h4-8,11-12H,3,9-10,13-17H2,1-2H3,(H,23,26);1H
InChIKeyCAEKYOLINKMHBE-UHFFFAOYSA-N
MW522.44 g/mol
LogP2.92
Rot. Bonds6

About N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207305) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207305
Molecular FormulaC22H31IN6O
Molecular Weight522.44 g/mol
Exact Mass522.16
IUPAC NameN-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C22H30N6O.HI/c1-3-23-20(27-13-15-28(16-14-27)21-24-11-6-12-25-21)26-17-22(9-10-22)18-7-4-5-8-19(18)29-2;/h4-8,11-12H,3,9-10,13-17H2,1-2H3,(H,23,26);1H
InChIKeyCAEKYOLINKMHBE-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220995
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121203
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111503076
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205419
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206787
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420
N'-[2-(2-ethoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207699
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449516
N-ethyl-N'-(2-methoxy-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205841
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207305) is N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccccc2OC)CC1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is CAEKYOLINKMHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-3-23-20(27-13-15-28(16-14-27)21-24-11-6-12-25-21)26-17-22(9-10-22)18-7-4-5-8-19(18)29-2;/h4-8,11-12H,3,9-10,13-17H2,1-2H3,(H,23,26);1H.
What are the key properties of N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).