N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C23H33IN6O — CID 111207075

IUPACN-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C23H32N6O.HI/c1-2-24-22(28-13-15-29(16-14-28)23-25-11-7-12-26-23)27-18-20-10-6-17-30-21(20)19-8-4-3-5-9-19;/h3-5,7-9,11-12,20-21H,2,6,10,13-18H2,1H3,(H,24,27);1H
InChIKeyGJSTYJBWUSIJCH-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.35
Rot. Bonds5

About N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111207075) has the molecular formula C23H33IN6O and a molecular weight of 536.46 g/mol. Its IUPAC name is N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111207075
Molecular FormulaC23H33IN6O
Molecular Weight536.46 g/mol
Exact Mass536.18
IUPAC NameN-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C23H32N6O.HI/c1-2-24-22(28-13-15-29(16-14-28)23-25-11-7-12-26-23)27-18-20-10-6-17-30-21(20)19-8-4-3-5-9-19;/h3-5,7-9,11-12,20-21H,2,6,10,13-18H2,1H3,(H,24,27);1H
InChIKeyGJSTYJBWUSIJCH-UHFFFAOYSA-N
XLogP3.35
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.35
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'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166486
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485610
N-ethyl-4-pyrimidin-2-yl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111207981
N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 99812603
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
N'-(2,3-dihydro-1H-inden-1-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119160110
N-ethyl-3-phenyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723605
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205574
N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119160801
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111207075) is N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GJSTYJBWUSIJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.HI/c1-2-24-22(28-13-15-29(16-14-28)23-25-11-7-12-26-23)27-18-20-10-6-17-30-21(20)19-8-4-3-5-9-19;/h3-5,7-9,11-12,20-21H,2,6,10,13-18H2,1H3,(H,24,27);1H.
What are the key properties of N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111207075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).