2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C17H20N4OS — CID 135958441

IUPAC2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H20N4OS/c1-3-21(4-2)10-11-23-17-19-15(13-8-6-5-7-9-13)14(12-18)16(22)20-17/h5-9H,3-4,10-11H2,1-2H3,(H,19,20,22)
InChIKeyHYHKEFDLPHDOTI-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.74
Rot. Bonds7

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

2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135958441) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135958441
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H20N4OS/c1-3-21(4-2)10-11-23-17-19-15(13-8-6-5-7-9-13)14(12-18)16(22)20-17/h5-9H,3-4,10-11H2,1-2H3,(H,19,20,22)
InChIKeyHYHKEFDLPHDOTI-UHFFFAOYSA-N
XLogP2.74
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.74
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 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135958441) is 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCN(CC)CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is HYHKEFDLPHDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-3-21(4-2)10-11-23-17-19-15(13-8-6-5-7-9-13)14(12-18)16(22)20-17/h5-9H,3-4,10-11H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 328.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135958441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).