2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile

C17H16N4OS — CID 168589516

IUPAC2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3c(ccn3C(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H16N4OS/c1-10(2)21-7-6-11-8-12(4-5-14(11)21)15-13(9-18)16(22)20-17(19-15)23-3/h4-8,10H,1-3H3,(H,19,20,22)
InChIKeyJKBQZRXGBAOGCO-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.57
Rot. Bonds3

About 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile (PubChem CID 168589516) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile
PubChem CID168589516
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3c(ccn3C(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H16N4OS/c1-10(2)21-7-6-11-8-12(4-5-14(11)21)15-13(9-18)16(22)20-17(19-15)23-3/h4-8,10H,1-3H3,(H,19,20,22)
InChIKeyJKBQZRXGBAOGCO-UHFFFAOYSA-N
XLogP3.57
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.57
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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Related Compounds

2-amino-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyridine-3,5-dicarbonitrile
CID 169394863
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589080
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
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-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 168587858

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile (CID 168589516) is 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc3c(ccn3C(C)C)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is JKBQZRXGBAOGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10(2)21-7-6-11-8-12(4-5-14(11)21)15-13(9-18)16(22)20-17(19-15)23-3/h4-8,10H,1-3H3,(H,19,20,22).
What are the key properties of 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).