2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde

C10H11N5OS — CID 142039592

IUPAC2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde
SMILESCSc1nc(NCC=O)cc(-n2ccnc2)n1
InChIInChI=1S/C10H11N5OS/c1-17-10-13-8(12-3-5-16)6-9(14-10)15-4-2-11-7-15/h2,4-7H,3H2,1H3,(H,12,13,14)
InChIKeyXODRIZLDXHRTLJ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.00
Rot. Bonds5

About 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde

2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde (PubChem CID 142039592) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde.

Molecular Properties

Compound Name2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde
PubChem CID142039592
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde
SMILESCSc1nc(NCC=O)cc(-n2ccnc2)n1
InChIInChI=1S/C10H11N5OS/c1-17-10-13-8(12-3-5-16)6-9(14-10)15-4-2-11-7-15/h2,4-7H,3H2,1H3,(H,12,13,14)
InChIKeyXODRIZLDXHRTLJ-UHFFFAOYSA-N
XLogP1.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde?
The IUPAC name of 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde (CID 142039592) is 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde.
What is the SMILES notation for 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde?
The canonical SMILES for 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde is CSc1nc(NCC=O)cc(-n2ccnc2)n1.
What is the InChIKey of 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde?
The InChIKey is XODRIZLDXHRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-17-10-13-8(12-3-5-16)6-9(14-10)15-4-2-11-7-15/h2,4-7H,3H2,1H3,(H,12,13,14).
What are the key properties of 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde?
2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde has a molecular weight of 249.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-imidazol-1-yl-2-methylsulfanylpyrimidin-4-yl)amino]acetaldehyde is sourced from PubChem (CID 142039592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).