4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate

C14H18N6O3S — CID 118378279

IUPAC4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCSc1nc(C)c(C(=O)CN=[N+]=N)c(C2CCN(C(=O)[O-])CC2)n1
InChIInChI=1S/C14H18N6O3S/c1-8-11(10(21)7-16-19-15)12(18-13(17-8)24-2)9-3-5-20(6-4-9)14(22)23/h9,15H,3-7H2,1-2H3
InChIKeyOGRHQBNUPPTQTD-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.76
Rot. Bonds5

About 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate

4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 118378279) has the molecular formula C14H18N6O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID118378279
Molecular FormulaC14H18N6O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCSc1nc(C)c(C(=O)CN=[N+]=N)c(C2CCN(C(=O)[O-])CC2)n1
InChIInChI=1S/C14H18N6O3S/c1-8-11(10(21)7-16-19-15)12(18-13(17-8)24-2)9-3-5-20(6-4-9)14(22)23/h9,15H,3-7H2,1-2H3
InChIKeyOGRHQBNUPPTQTD-UHFFFAOYSA-N
XLogP0.76
TPSA136.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate (CID 118378279) is 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate is CSc1nc(C)c(C(=O)CN=[N+]=N)c(C2CCN(C(=O)[O-])CC2)n1.
What is the InChIKey of 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is OGRHQBNUPPTQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S/c1-8-11(10(21)7-16-19-15)12(18-13(17-8)24-2)9-3-5-20(6-4-9)14(22)23/h9,15H,3-7H2,1-2H3.
What are the key properties of 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(iminoazaniumylideneamino)acetyl]-6-methyl-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118378279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).