tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate

C23H28N4O4S — CID 168588579

IUPACtert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCSc1nc(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)31-22(29)27-11-9-17(10-12-27)30-14-15-5-7-16(8-6-15)19-18(13-24)20(28)26-21(25-19)32-4/h5-8,17H,9-12,14H2,1-4H3,(H,25,26,28)
InChIKeySMWJADZOMKNAGL-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate (PubChem CID 168588579) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate
PubChem CID168588579
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Nametert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCSc1nc(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)31-22(29)27-11-9-17(10-12-27)30-14-15-5-7-16(8-6-15)19-18(13-24)20(28)26-21(25-19)32-4/h5-8,17H,9-12,14H2,1-4H3,(H,25,26,28)
InChIKeySMWJADZOMKNAGL-UHFFFAOYSA-N
XLogP3.95
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.95
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 tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate (CID 168588579) is tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate is CSc1nc(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate?
The InChIKey is SMWJADZOMKNAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-23(2,3)31-22(29)27-11-9-17(10-12-27)30-14-15-5-7-16(8-6-15)19-18(13-24)20(28)26-21(25-19)32-4/h5-8,17H,9-12,14H2,1-4H3,(H,25,26,28).
What are the key properties of tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 168588579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).