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

C21H18ClN3O4S — CID 163303994

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H18ClN3O4S/c1-27-16-8-13(9-17(28-2)19(16)29-3)18-14(10-23)20(26)25-21(24-18)30-11-12-6-4-5-7-15(12)22/h4-9H,11H2,1-3H3,(H,24,25,26)
InChIKeyQGCOQHXZYQMPTQ-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.28
Rot. Bonds7

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

2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 163303994) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID163303994
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H18ClN3O4S/c1-27-16-8-13(9-17(28-2)19(16)29-3)18-14(10-23)20(26)25-21(24-18)30-11-12-6-4-5-7-15(12)22/h4-9H,11H2,1-3H3,(H,24,25,26)
InChIKeyQGCOQHXZYQMPTQ-UHFFFAOYSA-N
XLogP4.28
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
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]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (CID 163303994) is 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is QGCOQHXZYQMPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-27-16-8-13(9-17(28-2)19(16)29-3)18-14(10-23)20(26)25-21(24-18)30-11-12-6-4-5-7-15(12)22/h4-9H,11H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 443.91 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163303994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).