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

C15H11N5OS — CID 168588658

IUPAC4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(-c3cnc[nH]3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H11N5OS/c1-22-15-19-13(11(6-16)14(21)20-15)10-4-2-9(3-5-10)12-7-17-8-18-12/h2-5,7-8H,1H3,(H,17,18)(H,19,20,21)
InChIKeyJJWFWBKBLFWGNH-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.42
Rot. Bonds3

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

4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588658) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588658
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Name4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(-c3cnc[nH]3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H11N5OS/c1-22-15-19-13(11(6-16)14(21)20-15)10-4-2-9(3-5-10)12-7-17-8-18-12/h2-5,7-8H,1H3,(H,17,18)(H,19,20,21)
InChIKeyJJWFWBKBLFWGNH-UHFFFAOYSA-N
XLogP2.42
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
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
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262
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-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588658) is 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(-c3cnc[nH]3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is JJWFWBKBLFWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-22-15-19-13(11(6-16)14(21)20-15)10-4-2-9(3-5-10)12-7-17-8-18-12/h2-5,7-8H,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 309.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).