2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C16H18N4O3S — CID 135648904

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)c1O
InChIInChI=1S/C16H18N4O3S/c1-10-7-11(2)19-16(18-10)24-9-14(21)20-17-8-12-5-4-6-13(23-3)15(12)22/h4-8,22H,9H2,1-3H3,(H,20,21)/b17-8+
InChIKeyMRIQFESFOMGKSP-CAOOACKPSA-N
MW346.41 g/mol
LogP2.05
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135648904) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135648904
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)c1O
InChIInChI=1S/C16H18N4O3S/c1-10-7-11(2)19-16(18-10)24-9-14(21)20-17-8-12-5-4-6-13(23-3)15(12)22/h4-8,22H,9H2,1-3H3,(H,20,21)/b17-8+
InChIKeyMRIQFESFOMGKSP-CAOOACKPSA-N
XLogP2.05
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135841786
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153906
2-[2-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126243651
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 4169698
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 51432856
S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate
CID 135752019
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 136661274

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135648904) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)c1O.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is MRIQFESFOMGKSP-CAOOACKPSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10-7-11(2)19-16(18-10)24-9-14(21)20-17-8-12-5-4-6-13(23-3)15(12)22/h4-8,22H,9H2,1-3H3,(H,20,21)/b17-8+.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 346.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135648904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).