4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

C12H10N4OS — CID 135482442

IUPAC4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(SCc2cccnc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H10N4OS/c1-8-10(5-13)11(17)16-12(15-8)18-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H,15,16,17)
InChIKeyRTVJILGPWZEHEG-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.64
Rot. Bonds3

About 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile

4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135482442) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135482442
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(SCc2cccnc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H10N4OS/c1-8-10(5-13)11(17)16-12(15-8)18-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H,15,16,17)
InChIKeyRTVJILGPWZEHEG-UHFFFAOYSA-N
XLogP1.64
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile (CID 135482442) is 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is Cc1nc(SCc2cccnc2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is RTVJILGPWZEHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-8-10(5-13)11(17)16-12(15-8)18-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H,15,16,17).
What are the key properties of 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 258.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135482442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).