ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate

C13H20N4O2S — CID 82457181

IUPACethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(=S)nc(C)[nH]2)CC1
InChIInChI=1S/C13H20N4O2S/c1-3-19-13(18)17-6-4-10(5-7-17)16-11-8-12(20)15-9(2)14-11/h8,10H,3-7H2,1-2H3,(H2,14,15,16,20)
InChIKeyMHUTVKIRSOTIJZ-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.48
Rot. Bonds3

About ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate

ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate (PubChem CID 82457181) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
PubChem CID82457181
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Nameethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(=S)nc(C)[nH]2)CC1
InChIInChI=1S/C13H20N4O2S/c1-3-19-13(18)17-6-4-10(5-7-17)16-11-8-12(20)15-9(2)14-11/h8,10H,3-7H2,1-2H3,(H2,14,15,16,20)
InChIKeyMHUTVKIRSOTIJZ-UHFFFAOYSA-N
XLogP2.48
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate (CID 82457181) is ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(=S)nc(C)[nH]2)CC1.
What is the InChIKey of ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
The InChIKey is MHUTVKIRSOTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-19-13(18)17-6-4-10(5-7-17)16-11-8-12(20)15-9(2)14-11/h8,10H,3-7H2,1-2H3,(H2,14,15,16,20).
What are the key properties of ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate has a molecular weight of 296.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 82457181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).