5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one

C14H18N6O3S — CID 4852049

IUPAC5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCn1c(O)c(C=NNc2nc(C)cc(C)n2)c(=O)[nH]c1=S
InChIInChI=1S/C14H18N6O3S/c1-8-6-9(2)17-13(16-8)19-15-7-10-11(21)18-14(24)20(12(10)22)4-5-23-3/h6-7,22H,4-5H2,1-3H3,(H,16,17,19)(H,18,21,24)
InChIKeyUNTWUKBVGJCFSV-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.11
Rot. Bonds6

About 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one

5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 4852049) has the molecular formula C14H18N6O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID4852049
Molecular FormulaC14H18N6O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCn1c(O)c(C=NNc2nc(C)cc(C)n2)c(=O)[nH]c1=S
InChIInChI=1S/C14H18N6O3S/c1-8-6-9(2)17-13(16-8)19-15-7-10-11(21)18-14(24)20(12(10)22)4-5-23-3/h6-7,22H,4-5H2,1-3H3,(H,16,17,19)(H,18,21,24)
InChIKeyUNTWUKBVGJCFSV-UHFFFAOYSA-N
XLogP1.11
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one (CID 4852049) is 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one is COCCn1c(O)c(C=NNc2nc(C)cc(C)n2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UNTWUKBVGJCFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S/c1-8-6-9(2)17-13(16-8)19-15-7-10-11(21)18-14(24)20(12(10)22)4-5-23-3/h6-7,22H,4-5H2,1-3H3,(H,16,17,19)(H,18,21,24).
What are the key properties of 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 350.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4852049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).