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

C18H31IN6O — CID 111206787

IUPACN-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H30N6O.HI/c1-2-19-16(22-15-18(25)7-4-3-5-8-18)23-11-13-24(14-12-23)17-20-9-6-10-21-17;/h6,9-10,25H,2-5,7-8,11-15H2,1H3,(H,19,22);1H
InChIKeyRLTHSOBEYGQAMH-UHFFFAOYSA-N
MW474.39 g/mol
LogP1.88
Rot. Bonds4

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

N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111206787) has the molecular formula C18H31IN6O and a molecular weight of 474.39 g/mol. Its IUPAC name is N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111206787
Molecular FormulaC18H31IN6O
Molecular Weight474.39 g/mol
Exact Mass474.16
IUPAC NameN-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C18H30N6O.HI/c1-2-19-16(22-15-18(25)7-4-3-5-8-18)23-11-13-24(14-12-23)17-20-9-6-10-21-17;/h6,9-10,25H,2-5,7-8,11-15H2,1H3,(H,19,22);1H
InChIKeyRLTHSOBEYGQAMH-UHFFFAOYSA-N
XLogP1.88
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
CID 111208070
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111497433
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119155692
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207305
N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]pyrrolidine-1-carboximidamide
CID 111546529
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290235
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N'-[2-(diethylamino)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206429

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111206787) is N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is RLTHSOBEYGQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O.HI/c1-2-19-16(22-15-18(25)7-4-3-5-8-18)23-11-13-24(14-12-23)17-20-9-6-10-21-17;/h6,9-10,25H,2-5,7-8,11-15H2,1H3,(H,19,22);1H.
What are the key properties of N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111206787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).