2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C16H18N2O4S — CID 878331

IUPAC2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(OC(C)C)c(CSc2nc(O)cc(=O)[nH]2)c1
InChIInChI=1S/C16H18N2O4S/c1-9(2)22-13-5-4-11(10(3)19)6-12(13)8-23-16-17-14(20)7-15(21)18-16/h4-7,9H,8H2,1-3H3,(H2,17,18,20,21)
InChIKeyHAFOBAXRRRLFRS-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.76
Rot. Bonds6

About 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 878331) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID878331
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(=O)c1ccc(OC(C)C)c(CSc2nc(O)cc(=O)[nH]2)c1
InChIInChI=1S/C16H18N2O4S/c1-9(2)22-13-5-4-11(10(3)19)6-12(13)8-23-16-17-14(20)7-15(21)18-16/h4-7,9H,8H2,1-3H3,(H2,17,18,20,21)
InChIKeyHAFOBAXRRRLFRS-UHFFFAOYSA-N
XLogP2.76
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 878331) is 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is CC(=O)c1ccc(OC(C)C)c(CSc2nc(O)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is HAFOBAXRRRLFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9(2)22-13-5-4-11(10(3)19)6-12(13)8-23-16-17-14(20)7-15(21)18-16/h4-7,9H,8H2,1-3H3,(H2,17,18,20,21).
What are the key properties of 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 334.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 878331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).