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

C12H12N2O3S — CID 754839

IUPAC6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(15)13-12(18)14-11(9)16/h2-5H,6H2,1H3,(H3,13,14,15,16,18)
InChIKeyBPZPVOXACWDGDR-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.74
Rot. Bonds3

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

6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 754839) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID754839
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(15)13-12(18)14-11(9)16/h2-5H,6H2,1H3,(H3,13,14,15,16,18)
InChIKeyBPZPVOXACWDGDR-UHFFFAOYSA-N
XLogP1.74
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 754839) is 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BPZPVOXACWDGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(15)13-12(18)14-11(9)16/h2-5H,6H2,1H3,(H3,13,14,15,16,18).
What are the key properties of 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 264.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 754839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).