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

C19H14ClN3O2S — CID 168590315

IUPAC4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(OCc3ccc(Cl)cc3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H14ClN3O2S/c1-26-19-22-17(16(10-21)18(24)23-19)13-3-2-4-15(9-13)25-11-12-5-7-14(20)8-6-12/h2-9H,11H2,1H3,(H,22,23,24)
InChIKeyPEZHQWWRVUIWEO-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.26
Rot. Bonds5

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

4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590315) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590315
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(OCc3ccc(Cl)cc3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H14ClN3O2S/c1-26-19-22-17(16(10-21)18(24)23-19)13-3-2-4-15(9-13)25-11-12-5-7-14(20)8-6-12/h2-9H,11H2,1H3,(H,22,23,24)
InChIKeyPEZHQWWRVUIWEO-UHFFFAOYSA-N
XLogP4.26
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587520
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743
4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588149
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587848
ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
CID 168588098
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
CID 168588627

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590315) is 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccc(OCc3ccc(Cl)cc3)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PEZHQWWRVUIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-26-19-22-17(16(10-21)18(24)23-19)13-3-2-4-15(9-13)25-11-12-5-7-14(20)8-6-12/h2-9H,11H2,1H3,(H,22,23,24).
What are the key properties of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 383.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).