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

C17H20N2O4S — CID 2864999

IUPAC5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H20N2O4S/c1-3-4-7-23-14-6-5-11(10(2)20)8-12(14)9-13-15(21)18-17(24)19-16(13)22/h5-6,8H,3-4,7,9H2,1-2H3,(H3,18,19,21,22,24)
InChIKeyNOMOQAFYWXAJHH-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.11
Rot. Bonds7

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

5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2864999) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2864999
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H20N2O4S/c1-3-4-7-23-14-6-5-11(10(2)20)8-12(14)9-13-15(21)18-17(24)19-16(13)22/h5-6,8H,3-4,7,9H2,1-2H3,(H3,18,19,21,22,24)
InChIKeyNOMOQAFYWXAJHH-UHFFFAOYSA-N
XLogP3.11
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 2864999) is 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CCCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NOMOQAFYWXAJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-4-7-23-14-6-5-11(10(2)20)8-12(14)9-13-15(21)18-17(24)19-16(13)22/h5-6,8H,3-4,7,9H2,1-2H3,(H3,18,19,21,22,24).
What are the key properties of 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 348.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-2-butoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2864999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).