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

C14H14N2O4S — CID 838905

IUPAC5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H14N2O4S/c1-7(17)8-3-4-11(20-2)9(5-8)6-10-12(18)15-14(21)16-13(10)19/h3-5H,6H2,1-2H3,(H3,15,16,18,19,21)
InChIKeyQOLWAAREQGKDIW-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.94
Rot. Bonds4

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

5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 838905) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID838905
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C14H14N2O4S/c1-7(17)8-3-4-11(20-2)9(5-8)6-10-12(18)15-14(21)16-13(10)19/h3-5H,6H2,1-2H3,(H3,15,16,18,19,21)
InChIKeyQOLWAAREQGKDIW-UHFFFAOYSA-N
XLogP1.94
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-ethoxy-phenyl]-ethanone
CID 713816
5-[(5-acetyl-2-ethoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 684593
5-(4-Isobutoxy-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 824182
5-[(5-acetyl-2-propoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 1904774
5-(4-Isopropoxy-3-methyl-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 2857887
2-Mercapto-5-(4-methoxy-benzyl)-pyrimidine-4,6-diol
CID 754839
5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 817048
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-isobutoxy-phenyl]-ethanone
CID 817051
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-isopropoxy-phenyl]-ethanone
CID 713817
1-[4-Butoxy-3-(4,6-dihydroxy-2-mercapto-pyrimidin-5-ylmethyl)-phenyl]-ethanone
CID 2864999
5-[(5-acetyl-2-methoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 749546
6-hydroxy-5-[(3-methyl-4-propoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 2218373

Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 838905) is 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is COc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is QOLWAAREQGKDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-7(17)8-3-4-11(20-2)9(5-8)6-10-12(18)15-14(21)16-13(10)19/h3-5H,6H2,1-2H3,(H3,15,16,18,19,21).
What are the key properties of 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 306.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-2-methoxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 838905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).