4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C15H9ClN4OS — CID 168589080

IUPAC4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3cc(Cl)ncc3c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H9ClN4OS/c1-22-15-19-13(11(6-17)14(21)20-15)9-3-2-8-5-12(16)18-7-10(8)4-9/h2-5,7H,1H3,(H,19,20,21)
InChIKeyFDMJDJILCGEUMG-UHFFFAOYSA-N
MW328.78 g/mol
LogP3.23
Rot. Bonds2

About 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589080) has the molecular formula C15H9ClN4OS and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589080
Molecular FormulaC15H9ClN4OS
Molecular Weight328.78 g/mol
Exact Mass328.02
IUPAC Name4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3cc(Cl)ncc3c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H9ClN4OS/c1-22-15-19-13(11(6-17)14(21)20-15)9-3-2-8-5-12(16)18-7-10(8)4-9/h2-5,7H,1H3,(H,19,20,21)
InChIKeyFDMJDJILCGEUMG-UHFFFAOYSA-N
XLogP3.23
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395255
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588074
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588480
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-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589080) is 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc3cc(Cl)ncc3c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FDMJDJILCGEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4OS/c1-22-15-19-13(11(6-17)14(21)20-15)9-3-2-8-5-12(16)18-7-10(8)4-9/h2-5,7H,1H3,(H,19,20,21).
What are the key properties of 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 328.78 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).