2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C20H16ClN3O4S — CID 163304010

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(O)c1OC
InChIInChI=1S/C20H16ClN3O4S/c1-27-16-8-12(7-15(25)18(16)28-2)17-13(9-22)19(26)24-20(23-17)29-10-11-5-3-4-6-14(11)21/h3-8,25H,10H2,1-2H3,(H,23,24,26)
InChIKeySKOZGSXFRXEISO-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.98
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 163304010) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID163304010
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(O)c1OC
InChIInChI=1S/C20H16ClN3O4S/c1-27-16-8-12(7-15(25)18(16)28-2)17-13(9-22)19(26)24-20(23-17)29-10-11-5-3-4-6-14(11)21/h3-8,25H,10H2,1-2H3,(H,23,24,26)
InChIKeySKOZGSXFRXEISO-UHFFFAOYSA-N
XLogP3.98
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 163304010) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(O)c1OC.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SKOZGSXFRXEISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-27-16-8-12(7-15(25)18(16)28-2)17-13(9-22)19(26)24-20(23-17)29-10-11-5-3-4-6-14(11)21/h3-8,25H,10H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 429.89 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163304010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).