N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide

C21H35N7S — CID 111208070

IUPACN-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H35N7S/c1-2-22-19(26-10-12-27(13-11-26)20-23-8-5-9-24-20)25-18-21(6-3-4-7-21)28-14-16-29-17-15-28/h5,8-9H,2-4,6-7,10-18H2,1H3,(H,22,25)
InChIKeyULXMQFICJWHYBD-UHFFFAOYSA-N
MW417.63 g/mol
LogP1.93
Rot. Bonds5

About N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide

N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide (PubChem CID 111208070) has the molecular formula C21H35N7S and a molecular weight of 417.63 g/mol. Its IUPAC name is N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
PubChem CID111208070
Molecular FormulaC21H35N7S
Molecular Weight417.63 g/mol
Exact Mass417.27
IUPAC NameN-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H35N7S/c1-2-22-19(26-10-12-27(13-11-26)20-23-8-5-9-24-20)25-18-21(6-3-4-7-21)28-14-16-29-17-15-28/h5,8-9H,2-4,6-7,10-18H2,1H3,(H,22,25)
InChIKeyULXMQFICJWHYBD-UHFFFAOYSA-N
XLogP1.93
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 51.93
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-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111497433
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206787
N-ethyl-N'-[(1-phenylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208120
methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255239
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207276
N-ethyl-N'-(2-methylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207275
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111828431
N-ethyl-N'-(2-ethylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111983910
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207305
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207898

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide (CID 111208070) is N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1(N2CCSCC2)CCCC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide?
The InChIKey is ULXMQFICJWHYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7S/c1-2-22-19(26-10-12-27(13-11-26)20-23-8-5-9-24-20)25-18-21(6-3-4-7-21)28-14-16-29-17-15-28/h5,8-9H,2-4,6-7,10-18H2,1H3,(H,22,25).
What are the key properties of N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide has a molecular weight of 417.63 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111208070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).