5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C13H13N3O4S — CID 135507056

IUPAC5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1cc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C13H13N3O4S/c1-19-8-3-7(4-9(5-8)20-2)14-6-10-11(17)15-13(21)16-12(10)18/h3-6H,1-2H3,(H3,15,16,17,18,21)/b14-6+
InChIKeyLMJHTRLRGVFXSA-MKMNVTDBSA-N
MW307.33 g/mol
LogP1.91
Rot. Bonds4

About 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135507056) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135507056
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1cc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C13H13N3O4S/c1-19-8-3-7(4-9(5-8)20-2)14-6-10-11(17)15-13(21)16-12(10)18/h3-6H,1-2H3,(H3,15,16,17,18,21)/b14-6+
InChIKeyLMJHTRLRGVFXSA-MKMNVTDBSA-N
XLogP1.91
TPSA99.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 135507056) is 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is COc1cc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is LMJHTRLRGVFXSA-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-19-8-3-7(4-9(5-8)20-2)14-6-10-11(17)15-13(21)16-12(10)18/h3-6H,1-2H3,(H3,15,16,17,18,21)/b14-6+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 307.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135507056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).