N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide

C20H26N6OS — CID 5087294

IUPACN-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)NN=Cc2ccc(N(C)C)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C20H26N6OS/c1-15-12-19(23-20(22-15)26-10-4-5-11-26)28-14-18(27)24-21-13-16-6-8-17(9-7-16)25(2)3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,27)
InChIKeyWNKZOXVSYLVOLY-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.69
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide

N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 5087294) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide
PubChem CID5087294
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)NN=Cc2ccc(N(C)C)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C20H26N6OS/c1-15-12-19(23-20(22-15)26-10-4-5-11-26)28-14-18(27)24-21-13-16-6-8-17(9-7-16)25(2)3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,27)
InChIKeyWNKZOXVSYLVOLY-UHFFFAOYSA-N
XLogP2.69
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', '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-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide (CID 5087294) is N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide is Cc1cc(SCC(=O)NN=Cc2ccc(N(C)C)cc2)nc(N2CCCC2)n1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is WNKZOXVSYLVOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-15-12-19(23-20(22-15)26-10-4-5-11-26)28-14-18(27)24-21-13-16-6-8-17(9-7-16)25(2)3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide?
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 398.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 5087294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).