2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one

C16H20N2O2S — CID 79429800

IUPAC2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCCC(C)SCc1nc(O)c(-c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-4-11(3)21-9-13-17-15(19)14(16(20)18-13)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H2,17,18,19,20)
InChIKeyQUAFQXYGPUOTQI-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.48
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one

2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one (PubChem CID 79429800) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one
PubChem CID79429800
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCCC(C)SCc1nc(O)c(-c2ccc(C)cc2)c(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-4-11(3)21-9-13-17-15(19)14(16(20)18-13)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H2,17,18,19,20)
InChIKeyQUAFQXYGPUOTQI-UHFFFAOYSA-N
XLogP3.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one (CID 79429800) is 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one is CCC(C)SCc1nc(O)c(-c2ccc(C)cc2)c(=O)[nH]1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one?
The InChIKey is QUAFQXYGPUOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-11(3)21-9-13-17-15(19)14(16(20)18-13)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one?
2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one has a molecular weight of 304.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4-hydroxy-5-(4-methylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79429800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).