4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C16H15BrN4OS — CID 168590192

IUPAC4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Br)cc2N2CCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H15BrN4OS/c1-23-16-19-14(12(9-18)15(22)20-16)11-5-4-10(17)8-13(11)21-6-2-3-7-21/h4-5,8H,2-3,6-7H2,1H3,(H,19,20,22)
InChIKeyMWGFSEOGWRYSKS-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.39
Rot. Bonds3

About 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590192) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590192
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Br)cc2N2CCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H15BrN4OS/c1-23-16-19-14(12(9-18)15(22)20-16)11-5-4-10(17)8-13(11)21-6-2-3-7-21/h4-5,8H,2-3,6-7H2,1H3,(H,19,20,22)
InChIKeyMWGFSEOGWRYSKS-UHFFFAOYSA-N
XLogP3.39
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.39
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-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590192) is 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Br)cc2N2CCCC2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MWGFSEOGWRYSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-23-16-19-14(12(9-18)15(22)20-16)11-5-4-10(17)8-13(11)21-6-2-3-7-21/h4-5,8H,2-3,6-7H2,1H3,(H,19,20,22).
What are the key properties of 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 391.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).