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

C22H21N3O4S — CID 163304011

IUPAC2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(C)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C22H21N3O4S/c1-13-5-7-14(8-6-13)12-30-22-24-19(16(11-23)21(26)25-22)15-9-17(27-2)20(29-4)18(10-15)28-3/h5-10H,12H2,1-4H3,(H,24,25,26)
InChIKeyKMJIXSSFAZBHTQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.94
Rot. Bonds7

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

2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 163304011) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID163304011
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(C)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C22H21N3O4S/c1-13-5-7-14(8-6-13)12-30-22-24-19(16(11-23)21(26)25-22)15-9-17(27-2)20(29-4)18(10-15)28-3/h5-10H,12H2,1-4H3,(H,24,25,26)
InChIKeyKMJIXSSFAZBHTQ-UHFFFAOYSA-N
XLogP3.94
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.94
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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Related Compounds

Bet-IN-8
CID 163303988
2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163303994
2-[(2-nitrophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304002
2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304004
5-Oxo-7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4870145
4-[(2,6-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797287
2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304005
2-[(3,5-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304007
2-[(3-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 163304008
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 163304010
2-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 163304012
2-benzylsulfanyl-6-(3-methoxy-4-propoxyphenyl)-4-oxo-1H-pyrimidine-5-carbonitrile
CID 135816301

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (CID 163304011) is 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccc(C)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is KMJIXSSFAZBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13-5-7-14(8-6-13)12-30-22-24-19(16(11-23)21(26)25-22)15-9-17(27-2)20(29-4)18(10-15)28-3/h5-10H,12H2,1-4H3,(H,24,25,26).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 423.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163304011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).