4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C17H19N3O2S — CID 168587991

IUPAC4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCOCc1ccccc1-c1nc(SC)[nH]c(=O)c1C#N
InChIInChI=1S/C17H19N3O2S/c1-3-4-9-22-11-12-7-5-6-8-13(12)15-14(10-18)16(21)20-17(19-15)23-2/h5-8H,3-4,9,11H2,1-2H3,(H,19,20,21)
InChIKeyKZXSVVRYGMFDKL-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.35
Rot. Bonds7

About 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587991) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587991
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCOCc1ccccc1-c1nc(SC)[nH]c(=O)c1C#N
InChIInChI=1S/C17H19N3O2S/c1-3-4-9-22-11-12-7-5-6-8-13(12)15-14(10-18)16(21)20-17(19-15)23-2/h5-8H,3-4,9,11H2,1-2H3,(H,19,20,21)
InChIKeyKZXSVVRYGMFDKL-UHFFFAOYSA-N
XLogP3.35
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587991) is 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCOCc1ccccc1-c1nc(SC)[nH]c(=O)c1C#N.
What is the InChIKey of 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KZXSVVRYGMFDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-4-9-22-11-12-7-5-6-8-13(12)15-14(10-18)16(21)20-17(19-15)23-2/h5-8H,3-4,9,11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).