2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one

C16H20N2O2S — CID 135511175

IUPAC2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2OC)cc(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-4-11(2)21-16-17-13(10-15(19)18-16)9-12-7-5-6-8-14(12)20-3/h5-8,10-11H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyGZBZDDJKIZLZPU-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.26
Rot. Bonds6

About 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135511175) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135511175
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2OC)cc(=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-4-11(2)21-16-17-13(10-15(19)18-16)9-12-7-5-6-8-14(12)20-3/h5-8,10-11H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyGZBZDDJKIZLZPU-UHFFFAOYSA-N
XLogP3.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 135511175) is 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccccc2OC)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is GZBZDDJKIZLZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-11(2)21-16-17-13(10-15(19)18-16)9-12-7-5-6-8-14(12)20-3/h5-8,10-11H,4,9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 304.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135511175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).