6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C16H20N2O2S — CID 83953480

IUPAC6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C16H20N2O2S/c1-10-13(14(19)18-15(21)17-10)9-11-5-7-12(8-6-11)20-16(2,3)4/h5-8H,9H2,1-4H3,(H2,17,18,19,21)
InChIKeyZENFGKOIRMWIQV-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.51
Rot. Bonds3

About 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83953480) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83953480
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C16H20N2O2S/c1-10-13(14(19)18-15(21)17-10)9-11-5-7-12(8-6-11)20-16(2,3)4/h5-8H,9H2,1-4H3,(H2,17,18,19,21)
InChIKeyZENFGKOIRMWIQV-UHFFFAOYSA-N
XLogP3.51
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 83953480) is 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ZENFGKOIRMWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-13(14(19)18-15(21)17-10)9-11-5-7-12(8-6-11)20-16(2,3)4/h5-8H,9H2,1-4H3,(H2,17,18,19,21).
What are the key properties of 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 304.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83953480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).