4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile

C13H12N4OS — CID 22217237

IUPAC4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1C(S)c1ncccn1
InChIInChI=1S/C13H12N4OS/c1-7-9(6-14)13(18)17-8(2)10(7)11(19)12-15-4-3-5-16-12/h3-5,11,19H,1-2H3,(H,17,18)
InChIKeyRMPUZFCNQSDOMM-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.67
Rot. Bonds2

About 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile

4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile (PubChem CID 22217237) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile
PubChem CID22217237
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1C(S)c1ncccn1
InChIInChI=1S/C13H12N4OS/c1-7-9(6-14)13(18)17-8(2)10(7)11(19)12-15-4-3-5-16-12/h3-5,11,19H,1-2H3,(H,17,18)
InChIKeyRMPUZFCNQSDOMM-UHFFFAOYSA-N
XLogP1.67
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile (CID 22217237) is 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1C(S)c1ncccn1.
What is the InChIKey of 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile?
The InChIKey is RMPUZFCNQSDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-7-9(6-14)13(18)17-8(2)10(7)11(19)12-15-4-3-5-16-12/h3-5,11,19H,1-2H3,(H,17,18).
What are the key properties of 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-5-[pyrimidin-2-yl(sulfanyl)methyl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 22217237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).