2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide

C20H21N5O2S — CID 50855314

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(-n2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-10-15(2)23-20(22-14)28-13-19(26)24-21-11-16-8-9-25(12-16)17-4-6-18(27-3)7-5-17/h4-12H,13H2,1-3H3,(H,24,26)/b21-11-
InChIKeyOSTUDMDLSYDRIS-NHDPSOOVSA-N
MW395.49 g/mol
LogP3.14
Rot. Bonds7

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 50855314) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID50855314
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(-n2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C20H21N5O2S/c1-14-10-15(2)23-20(22-14)28-13-19(26)24-21-11-16-8-9-25(12-16)17-4-6-18(27-3)7-5-17/h4-12H,13H2,1-3H3,(H,24,26)/b21-11-
InChIKeyOSTUDMDLSYDRIS-NHDPSOOVSA-N
XLogP3.14
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.14
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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 51432856
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6187752
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 51432860
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 50855494
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
3-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 50855396
4-methoxy-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50855117
N-[(E)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]thiophene-2-carboxamide
CID 50855304

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 50855314) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide is COc1ccc(-n2ccc(/C=N\NC(=O)CSc3nc(C)cc(C)n3)c2)cc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is OSTUDMDLSYDRIS-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-10-15(2)23-20(22-14)28-13-19(26)24-21-11-16-8-9-25(12-16)17-4-6-18(27-3)7-5-17/h4-12H,13H2,1-3H3,(H,24,26)/b21-11-.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.14, 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-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 50855314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).