4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

C20H19N5OS — CID 6902504

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1
InChIInChI=1S/C20H19N5OS/c1-14-11-15(2)24-20(23-14)27-13-16-6-8-17(9-7-16)19(26)25-22-12-18-5-3-4-10-21-18/h3-12H,13H2,1-2H3,(H,25,26)/b22-12+
InChIKeyFNVNVEAPQYPLRM-WSDLNYQXSA-N
MW377.47 g/mol
LogP3.54
Rot. Bonds6

About 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (PubChem CID 6902504) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
PubChem CID6902504
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1
InChIInChI=1S/C20H19N5OS/c1-14-11-15(2)24-20(23-14)27-13-16-6-8-17(9-7-16)19(26)25-22-12-18-5-3-4-10-21-18/h3-12H,13H2,1-2H3,(H,25,26)/b22-12+
InChIKeyFNVNVEAPQYPLRM-WSDLNYQXSA-N
XLogP3.54
TPSA80.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1132990
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(E)-pyridin-3-ylmethylidene]acetohydrazide
CID 6896559
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1455166
4-Methyl-N-[3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 10110378
N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 10135838
N-(2-aminophenyl)-4-((2-(methylthio)-6-(pyridin-3-yl)pyrimidin-4-ylamino)methyl)benzamide
CID 11640784
N-(2-aminophenyl)-4-((4-(6-(methylthio)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570808
N-phenyl-4-[(2-pyrimidinylthio)methyl]benzamide
CID 851612
N-(4-methylphenyl)-4-{[(4-methyl-2-pyrimidinyl)sulfanyl]methyl}benzamide
CID 851616
N-(2-fluorophenyl)-4-[(2-pyrimidinylthio)methyl]benzamide
CID 977424
2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))-N-[(4-methylphenyl)carbonyl amino]acetamide
CID 1142960
4-((pyrimidin-2-ylthio)methyl)-N-(o-tolyl)benzamide
CID 1252850

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide (CID 6902504) is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
The InChIKey is FNVNVEAPQYPLRM-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-14-11-15(2)24-20(23-14)27-13-16-6-8-17(9-7-16)19(26)25-22-12-18-5-3-4-10-21-18/h3-12H,13H2,1-2H3,(H,25,26)/b22-12+.
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide?
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide has a molecular weight of 377.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 6902504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).