4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H9Cl2N3O2S — CID 168590214

IUPAC4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(Cl)cc(CO)cc2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9Cl2N3O2S/c1-21-13-17-11(7(4-16)12(20)18-13)10-8(14)2-6(5-19)3-9(10)15/h2-3,19H,5H2,1H3,(H,17,18,20)
InChIKeyZNODIJWWPVCTHK-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.83
Rot. Bonds3

About 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590214) has the molecular formula C13H9Cl2N3O2S and a molecular weight of 342.21 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590214
Molecular FormulaC13H9Cl2N3O2S
Molecular Weight342.21 g/mol
Exact Mass340.98
IUPAC Name4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(Cl)cc(CO)cc2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9Cl2N3O2S/c1-21-13-17-11(7(4-16)12(20)18-13)10-8(14)2-6(5-19)3-9(10)15/h2-3,19H,5H2,1H3,(H,17,18,20)
InChIKeyZNODIJWWPVCTHK-UHFFFAOYSA-N
XLogP2.83
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.83
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

4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588360
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588480
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587559
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588860
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-(2,4-difluoro-6-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589430
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588527

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590214) is 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2c(Cl)cc(CO)cc2Cl)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZNODIJWWPVCTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2S/c1-21-13-17-11(7(4-16)12(20)18-13)10-8(14)2-6(5-19)3-9(10)15/h2-3,19H,5H2,1H3,(H,17,18,20).
What are the key properties of 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 342.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).