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

C16H18N2O4S — CID 817048

IUPAC5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)c1ccc(OC(C)C)c(Cc2c(O)[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C16H18N2O4S/c1-8(2)22-13-5-4-10(9(3)19)6-11(13)7-12-14(20)17-16(23)18-15(12)21/h4-6,8H,7H2,1-3H3,(H3,17,18,20,21,23)
InChIKeyDCIDOXBJPJVTFZ-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.72
Rot. Bonds5

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

5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 817048) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID817048
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)c1ccc(OC(C)C)c(Cc2c(O)[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C16H18N2O4S/c1-8(2)22-13-5-4-10(9(3)19)6-11(13)7-12-14(20)17-16(23)18-15(12)21/h4-6,8H,7H2,1-3H3,(H3,17,18,20,21,23)
InChIKeyDCIDOXBJPJVTFZ-UHFFFAOYSA-N
XLogP2.72
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 817048) is 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CC(=O)c1ccc(OC(C)C)c(Cc2c(O)[nH]c(=S)[nH]c2=O)c1.
What is the InChIKey of 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DCIDOXBJPJVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-8(2)22-13-5-4-10(9(3)19)6-11(13)7-12-14(20)17-16(23)18-15(12)21/h4-6,8H,7H2,1-3H3,(H3,17,18,20,21,23).
What are the key properties of 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 334.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 817048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).