4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C17H22N2O2S — CID 135427865

IUPAC4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(C(C)C)c1
InChIInChI=1S/C17H22N2O2S/c1-11(2)14-9-12(3)5-6-15(14)21-7-8-22-17-18-13(4)10-16(20)19-17/h5-6,9-11H,7-8H2,1-4H3,(H,18,19,20)
InChIKeyDGVTVSODEHCRDV-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.68
Rot. Bonds6

About 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135427865) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135427865
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(C(C)C)c1
InChIInChI=1S/C17H22N2O2S/c1-11(2)14-9-12(3)5-6-15(14)21-7-8-22-17-18-13(4)10-16(20)19-17/h5-6,9-11H,7-8H2,1-4H3,(H,18,19,20)
InChIKeyDGVTVSODEHCRDV-UHFFFAOYSA-N
XLogP3.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135427865) is 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(C(C)C)c1.
What is the InChIKey of 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DGVTVSODEHCRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11(2)14-9-12(3)5-6-15(14)21-7-8-22-17-18-13(4)10-16(20)19-17/h5-6,9-11H,7-8H2,1-4H3,(H,18,19,20).
What are the key properties of 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 318.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135427865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).