2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide

C24H31N5O2S — CID 50867785

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide
SMILESCCN1c2cc(OC)c(/C=N\NC(=O)CSc3nc(C)cc(C)n3)cc2C(C)=CC1(C)C
InChIInChI=1S/C24H31N5O2S/c1-8-29-20-11-21(31-7)18(10-19(20)15(2)12-24(29,5)6)13-25-28-22(30)14-32-23-26-16(3)9-17(4)27-23/h9-13H,8,14H2,1-7H3,(H,28,30)/b25-13-
InChIKeyOBVJAAXDAJYBBC-MXAYSNPKSA-N
MW453.61 g/mol
LogP4.37
Rot. Bonds7

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50867785) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide
PubChem CID50867785
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide
SMILESCCN1c2cc(OC)c(/C=N\NC(=O)CSc3nc(C)cc(C)n3)cc2C(C)=CC1(C)C
InChIInChI=1S/C24H31N5O2S/c1-8-29-20-11-21(31-7)18(10-19(20)15(2)12-24(29,5)6)13-25-28-22(30)14-32-23-26-16(3)9-17(4)27-23/h9-13H,8,14H2,1-7H3,(H,28,30)/b25-13-
InChIKeyOBVJAAXDAJYBBC-MXAYSNPKSA-N
XLogP4.37
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 50866866
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50867546
2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
CID 50866004
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
CID 50868121
N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 50867701
2-(2-chlorophenoxy)-N-[(E)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide
CID 50867784
2-(2,4-dichlorophenoxy)-N-[(E)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide
CID 50867736
methyl 3-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoate
CID 50867799
N-[4-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]phenyl]acetamide
CID 50868239
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 51432856

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide (CID 50867785) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide is CCN1c2cc(OC)c(/C=N\NC(=O)CSc3nc(C)cc(C)n3)cc2C(C)=CC1(C)C.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is OBVJAAXDAJYBBC-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-8-29-20-11-21(31-7)18(10-19(20)15(2)12-24(29,5)6)13-25-28-22(30)14-32-23-26-16(3)9-17(4)27-23/h9-13H,8,14H2,1-7H3,(H,28,30)/b25-13-.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 453.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 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-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50867785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).