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

C20H26N4OS — CID 168588153

IUPAC4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCN(CCCC)c1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H26N4OS/c1-4-6-12-24(13-7-5-2)16-10-8-15(9-11-16)18-17(14-21)19(25)23-20(22-18)26-3/h8-11H,4-7,12-13H2,1-3H3,(H,22,23,25)
InChIKeyGIWZOMMXWNWZEC-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.44
Rot. Bonds9

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

4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588153) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588153
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCN(CCCC)c1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H26N4OS/c1-4-6-12-24(13-7-5-2)16-10-8-15(9-11-16)18-17(14-21)19(25)23-20(22-18)26-3/h8-11H,4-7,12-13H2,1-3H3,(H,22,23,25)
InChIKeyGIWZOMMXWNWZEC-UHFFFAOYSA-N
XLogP4.44
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.44
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-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588153) is 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCN(CCCC)c1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is GIWZOMMXWNWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-4-6-12-24(13-7-5-2)16-10-8-15(9-11-16)18-17(14-21)19(25)23-20(22-18)26-3/h8-11H,4-7,12-13H2,1-3H3,(H,22,23,25).
What are the key properties of 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 370.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).