4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C16H18N3O4PS — CID 168588734

IUPAC4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOP(=O)(OCC)c1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H18N3O4PS/c1-4-22-24(21,23-5-2)12-8-6-11(7-9-12)14-13(10-17)15(20)19-16(18-14)25-3/h6-9H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyCMSGVNYJAAWJCE-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.92
Rot. Bonds7

About 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588734) has the molecular formula C16H18N3O4PS and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588734
Molecular FormulaC16H18N3O4PS
Molecular Weight379.38 g/mol
Exact Mass379.08
IUPAC Name4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCOP(=O)(OCC)c1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H18N3O4PS/c1-4-22-24(21,23-5-2)12-8-6-11(7-9-12)14-13(10-17)15(20)19-16(18-14)25-3/h6-9H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyCMSGVNYJAAWJCE-UHFFFAOYSA-N
XLogP2.92
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
2-methylsulfanyl-6-oxo-4-[4-(propoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587973
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588153

Frequently Asked Questions

What is the IUPAC name of 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588734) is 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCOP(=O)(OCC)c1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CMSGVNYJAAWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3O4PS/c1-4-22-24(21,23-5-2)12-8-6-11(7-9-12)14-13(10-17)15(20)19-16(18-14)25-3/h6-9H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 379.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-diethoxyphosphorylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).