2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde

C11H15N3O2S — CID 136679120

IUPAC2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde
SMILESCSc1nc(N2CCCCC2)c(C=O)c(=O)[nH]1
InChIInChI=1S/C11H15N3O2S/c1-17-11-12-9(8(7-15)10(16)13-11)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,13,16)
InChIKeyRWSZXOVQZCOTJT-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.29
Rot. Bonds3

About 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde

2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde (PubChem CID 136679120) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde
PubChem CID136679120
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde
SMILESCSc1nc(N2CCCCC2)c(C=O)c(=O)[nH]1
InChIInChI=1S/C11H15N3O2S/c1-17-11-12-9(8(7-15)10(16)13-11)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,13,16)
InChIKeyRWSZXOVQZCOTJT-UHFFFAOYSA-N
XLogP1.29
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde (CID 136679120) is 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde is CSc1nc(N2CCCCC2)c(C=O)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde?
The InChIKey is RWSZXOVQZCOTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-17-11-12-9(8(7-15)10(16)13-11)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,13,16).
What are the key properties of 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde?
2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde has a molecular weight of 253.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 136679120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).