N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C16H22N6OS — CID 119148462

IUPACN'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCC(O)(C/N=C(\N)N1CCN(c2ncccn2)CC1)c1ccsc1
InChIInChI=1S/C16H22N6OS/c1-16(23,13-3-10-24-11-13)12-20-14(17)21-6-8-22(9-7-21)15-18-4-2-5-19-15/h2-5,10-11,23H,6-9,12H2,1H3,(H2,17,20)
InChIKeyPBEZQIHZWRVLGV-UHFFFAOYSA-N
MW346.46 g/mol
LogP0.88
Rot. Bonds4

About N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119148462) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119148462
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCC(O)(C/N=C(\N)N1CCN(c2ncccn2)CC1)c1ccsc1
InChIInChI=1S/C16H22N6OS/c1-16(23,13-3-10-24-11-13)12-20-14(17)21-6-8-22(9-7-21)15-18-4-2-5-19-15/h2-5,10-11,23H,6-9,12H2,1H3,(H2,17,20)
InChIKeyPBEZQIHZWRVLGV-UHFFFAOYSA-N
XLogP0.88
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
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-hydroxy-2-thiophen-3-ylpropyl)piperidine-1-carboximidamide
CID 111823981
N'-(2-hydroxy-2-thiophen-2-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119148458
4-(4-chlorophenyl)-N'-(2-hydroxy-2-thiophen-3-ylpropyl)piperazine-1-carboximidamide
CID 111823913
N'-(2-hydroxy-2-thiophen-3-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 111823918
tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111823945
N'-(2-hydroxy-2-phenylpropyl)piperidine-1-carboximidamide
CID 111823571
N'-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118304
N'-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119163492
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
tert-butyl 2-[[amino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]acetate;hydroiodide
CID 119146782
N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119998

Frequently Asked Questions

What is the IUPAC name of N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119148462) is N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is CC(O)(C/N=C(\N)N1CCN(c2ncccn2)CC1)c1ccsc1.
What is the InChIKey of N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is PBEZQIHZWRVLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-16(23,13-3-10-24-11-13)12-20-14(17)21-6-8-22(9-7-21)15-18-4-2-5-19-15/h2-5,10-11,23H,6-9,12H2,1H3,(H2,17,20).
What are the key properties of N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 346.46 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119148462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).