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

C17H19N3O2S — CID 168588149

IUPAC4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(OCCC(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H19N3O2S/c1-11(2)7-8-22-13-6-4-5-12(9-13)15-14(10-18)16(21)20-17(19-15)23-3/h4-6,9,11H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyMUWFVBSSDARUID-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.46
Rot. Bonds6

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

4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588149) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588149
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(OCCC(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H19N3O2S/c1-11(2)7-8-22-13-6-4-5-12(9-13)15-14(10-18)16(21)20-17(19-15)23-3/h4-6,9,11H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyMUWFVBSSDARUID-UHFFFAOYSA-N
XLogP3.46
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.46
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-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588074
methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
CID 168588627
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
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-[5-methyl-2-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588060
4-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587520
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 168589611
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588149) is 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccc(OCCC(C)C)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MUWFVBSSDARUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11(2)7-8-22-13-6-4-5-12(9-13)15-14(10-18)16(21)20-17(19-15)23-3/h4-6,9,11H,7-8H2,1-3H3,(H,19,20,21).
What are the key properties of 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).