2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile

C13H19N3OS — CID 136980818

IUPAC2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile
SMILESCc1cc(=O)[nH]c(SCCCCC(C)(C)C#N)n1
InChIInChI=1S/C13H19N3OS/c1-10-8-11(17)16-12(15-10)18-7-5-4-6-13(2,3)9-14/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyJNGDNUIXNLEVBX-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.89
Rot. Bonds6

About 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile

2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile (PubChem CID 136980818) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile
PubChem CID136980818
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile
SMILESCc1cc(=O)[nH]c(SCCCCC(C)(C)C#N)n1
InChIInChI=1S/C13H19N3OS/c1-10-8-11(17)16-12(15-10)18-7-5-4-6-13(2,3)9-14/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyJNGDNUIXNLEVBX-UHFFFAOYSA-N
XLogP2.89
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile (CID 136980818) is 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile is Cc1cc(=O)[nH]c(SCCCCC(C)(C)C#N)n1.
What is the InChIKey of 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile?
The InChIKey is JNGDNUIXNLEVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10-8-11(17)16-12(15-10)18-7-5-4-6-13(2,3)9-14/h8H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile?
2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile has a molecular weight of 265.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile is sourced from PubChem (CID 136980818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).