N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide

C21H23N5OS — CID 5429172

IUPACN-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)CSc2ncccn2)c1C
InChIInChI=1S/C21H23N5OS/c1-14-7-5-8-15(2)20(14)26-16(3)11-18(17(26)4)12-24-25-19(27)13-28-21-22-9-6-10-23-21/h5-12H,13H2,1-4H3,(H,25,27)/b24-12+
InChIKeyXYVVDKAMLGOENM-WYMPLXKRSA-N
MW393.52 g/mol
LogP3.74
Rot. Bonds6

About N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide

N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 5429172) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID5429172
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)CSc2ncccn2)c1C
InChIInChI=1S/C21H23N5OS/c1-14-7-5-8-15(2)20(14)26-16(3)11-18(17(26)4)12-24-25-19(27)13-28-21-22-9-6-10-23-21/h5-12H,13H2,1-4H3,(H,25,27)/b24-12+
InChIKeyXYVVDKAMLGOENM-WYMPLXKRSA-N
XLogP3.74
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (CID 5429172) is N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)CSc2ncccn2)c1C.
What is the InChIKey of N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is XYVVDKAMLGOENM-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-7-5-8-15(2)20(14)26-16(3)11-18(17(26)4)12-24-25-19(27)13-28-21-22-9-6-10-23-21/h5-12H,13H2,1-4H3,(H,25,27)/b24-12+.
What are the key properties of N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 393.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 5429172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).