N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C17H26N6O2S — CID 119130788

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N6O2S/c1-2-5-18-17(21-13-15-4-12-26(24,25)14-15)23-10-8-22(9-11-23)16-19-6-3-7-20-16/h2-3,6-7,15H,1,4-5,8-14H2,(H,18,21)
InChIKeyMLWDSUHIWZFTJD-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.16
Rot. Bonds5

About N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119130788) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119130788
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N6O2S/c1-2-5-18-17(21-13-15-4-12-26(24,25)14-15)23-10-8-22(9-11-23)16-19-6-3-7-20-16/h2-3,6-7,15H,1,4-5,8-14H2,(H,18,21)
InChIKeyMLWDSUHIWZFTJD-UHFFFAOYSA-N
XLogP0.16
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 119132430
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220795
N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130205
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143095
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111177360
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205702
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130702
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 110053405

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119130788) is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is MLWDSUHIWZFTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-2-5-18-17(21-13-15-4-12-26(24,25)14-15)23-10-8-22(9-11-23)16-19-6-3-7-20-16/h2-3,6-7,15H,1,4-5,8-14H2,(H,18,21).
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 378.50 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119130788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).